1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

C22H21F3N6O2 — CID 146688567

IUPAC1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ncc(C(F)(F)F)c(OC)n2)ncc1C
InChIInChI=1S/C22H21F3N6O2/c1-5-15(32)9-14-8-12(2)6-7-17(14)28-18-13(3)10-26-20(29-18)31-21-27-11-16(22(23,24)25)19(30-21)33-4/h5-8,10-11H,1,9H2,2-4H3,(H2,26,27,28,29,30,31)
InChIKeyPYQHXQABXJDSKE-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.70
Rot. Bonds8

About 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 146688567) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
PubChem CID146688567
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ncc(C(F)(F)F)c(OC)n2)ncc1C
InChIInChI=1S/C22H21F3N6O2/c1-5-15(32)9-14-8-12(2)6-7-17(14)28-18-13(3)10-26-20(29-18)31-21-27-11-16(22(23,24)25)19(30-21)33-4/h5-8,10-11H,1,9H2,2-4H3,(H2,26,27,28,29,30,31)
InChIKeyPYQHXQABXJDSKE-UHFFFAOYSA-N
XLogP4.70
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 146688567) is 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ncc(C(F)(F)F)c(OC)n2)ncc1C.
What is the InChIKey of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The InChIKey is PYQHXQABXJDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-5-15(32)9-14-8-12(2)6-7-17(14)28-18-13(3)10-26-20(29-18)31-21-27-11-16(22(23,24)25)19(30-21)33-4/h5-8,10-11H,1,9H2,2-4H3,(H2,26,27,28,29,30,31).
What are the key properties of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 458.44 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 146688567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).