1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride

C78H71ClF9N9O9 — CID 160718599

IUPAC1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cc(Oc2ccc(CC(=O)Cc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.COc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1.Cc1ccc(CC(=O)Cc2ccc(Oc3cc(N)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O3.C24H20F3N3O3.C21H18F3N3O2.C3H3ClO.CH4/c1-19-3-4-22(15-26(19)29(30,31)32)14-23(36)13-20-5-11-25(12-6-20)38-28-16-27(34-18-35-28)33-17-21-7-9-24(37-2)10-8-21;1-3-22(32)30-21-13-23(29-14-28-21)33-19-8-6-16(7-9-19)10-18(31)11-17-5-4-15(2)20(12-17)24(25,26)27;1-13-2-3-15(10-18(13)21(22,23)24)9-16(28)8-14-4-6-17(7-5-14)29-20-11-19(25)26-12-27-20;1-2-3(4)5;/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,33,34,35);3-9,12-14H,1,10-11H2,2H3,(H,28,29,30,32);2-7,10-12H,8-9H2,1H3,(H2,25,26,27);2H,1H2;1H4
InChIKeyRSULIKPDJQNVLH-UHFFFAOYSA-N
MW1484.91 g/mol
LogP17.75
Rot. Bonds25

About 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 160718599) has the molecular formula C78H71ClF9N9O9 and a molecular weight of 1484.91 g/mol. Its IUPAC name is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID160718599
Molecular FormulaC78H71ClF9N9O9
Molecular Weight1484.91 g/mol
Exact Mass1483.49
IUPAC Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cc(Oc2ccc(CC(=O)Cc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.COc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1.Cc1ccc(CC(=O)Cc2ccc(Oc3cc(N)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O3.C24H20F3N3O3.C21H18F3N3O2.C3H3ClO.CH4/c1-19-3-4-22(15-26(19)29(30,31)32)14-23(36)13-20-5-11-25(12-6-20)38-28-16-27(34-18-35-28)33-17-21-7-9-24(37-2)10-8-21;1-3-22(32)30-21-13-23(29-14-28-21)33-19-8-6-16(7-9-19)10-18(31)11-17-5-4-15(2)20(12-17)24(25,26)27;1-13-2-3-15(10-18(13)21(22,23)24)9-16(28)8-14-4-6-17(7-5-14)29-20-11-19(25)26-12-27-20;1-2-3(4)5;/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,33,34,35);3-9,12-14H,1,10-11H2,2H3,(H,28,29,30,32);2-7,10-12H,8-9H2,1H3,(H2,25,26,27);2H,1H2;1H4
InChIKeyRSULIKPDJQNVLH-UHFFFAOYSA-N
XLogP17.75
TPSA249.69 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.91
LogP ≤ 517.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride (CID 160718599) is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Oc2ccc(CC(=O)Cc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.COc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1.Cc1ccc(CC(=O)Cc2ccc(Oc3cc(N)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is RSULIKPDJQNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3.C24H20F3N3O3.C21H18F3N3O2.C3H3ClO.CH4/c1-19-3-4-22(15-26(19)29(30,31)32)14-23(36)13-20-5-11-25(12-6-20)38-28-16-27(34-18-35-28)33-17-21-7-9-24(37-2)10-8-21;1-3-22(32)30-21-13-23(29-14-28-21)33-19-8-6-16(7-9-19)10-18(31)11-17-5-4-15(2)20(12-17)24(25,26)27;1-13-2-3-15(10-18(13)21(22,23)24)9-16(28)8-14-4-6-17(7-5-14)29-20-11-19(25)26-12-27-20;1-2-3(4)5;/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,33,34,35);3-9,12-14H,1,10-11H2,2H3,(H,28,29,30,32);2-7,10-12H,8-9H2,1H3,(H2,25,26,27);2H,1H2;1H4.
What are the key properties of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride?
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1484.91 g/mol, XLogP of 17.75, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 160718599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).