6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C45H42F3N9O5 — CID 155191237

IUPAC6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2cc(Oc3ccc(N)cc3)ncn2)cc1.COc1ccc(CNc2cc(Oc3ccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C27H24F3N5O3.C18H18N4O2/c1-17-3-6-20(13-23(17)27(28,29)30)35-26(36)34-19-7-11-22(12-8-19)38-25-14-24(32-16-33-25)31-15-18-4-9-21(37-2)10-5-18;1-23-15-6-2-13(3-7-15)11-20-17-10-18(22-12-21-17)24-16-8-4-14(19)5-9-16/h3-14,16H,15H2,1-2H3,(H,31,32,33)(H2,34,35,36);2-10,12H,11,19H2,1H3,(H,20,21,22)
InChIKeyHVLLFCFASJYZCJ-UHFFFAOYSA-N
MW845.88 g/mol
LogP10.33
Rot. Bonds14

About 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 155191237) has the molecular formula C45H42F3N9O5 and a molecular weight of 845.88 g/mol. Its IUPAC name is 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID155191237
Molecular FormulaC45H42F3N9O5
Molecular Weight845.88 g/mol
Exact Mass845.33
IUPAC Name6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2cc(Oc3ccc(N)cc3)ncn2)cc1.COc1ccc(CNc2cc(Oc3ccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C27H24F3N5O3.C18H18N4O2/c1-17-3-6-20(13-23(17)27(28,29)30)35-26(36)34-19-7-11-22(12-8-19)38-25-14-24(32-16-33-25)31-15-18-4-9-21(37-2)10-5-18;1-23-15-6-2-13(3-7-15)11-20-17-10-18(22-12-21-17)24-16-8-4-14(19)5-9-16/h3-14,16H,15H2,1-2H3,(H,31,32,33)(H2,34,35,36);2-10,12H,11,19H2,1H3,(H,20,21,22)
InChIKeyHVLLFCFASJYZCJ-UHFFFAOYSA-N
XLogP10.33
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.88
LogP ≤ 510.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 155191237) is 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is COc1ccc(CNc2cc(Oc3ccc(N)cc3)ncn2)cc1.COc1ccc(CNc2cc(Oc3ccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1.
What is the InChIKey of 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is HVLLFCFASJYZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3.C18H18N4O2/c1-17-3-6-20(13-23(17)27(28,29)30)35-26(36)34-19-7-11-22(12-8-19)38-25-14-24(32-16-33-25)31-15-18-4-9-21(37-2)10-5-18;1-23-15-6-2-13(3-7-15)11-20-17-10-18(22-12-21-17)24-16-8-4-14(19)5-9-16/h3-14,16H,15H2,1-2H3,(H,31,32,33)(H2,34,35,36);2-10,12H,11,19H2,1H3,(H,20,21,22).
What are the key properties of 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 845.88 g/mol, XLogP of 10.33, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155191237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).