1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea

C34H36N5O4P — CID 118181851

IUPAC1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O
InChIInChI=1S/C34H36N5O4P/c1-34(2,3)22-20-27(31(42-4)29(21-22)44(5,6)41)38-33(40)37-26-16-17-28(25-15-11-10-14-24(25)26)43-30-18-19-35-32(39-30)36-23-12-8-7-9-13-23/h7-21H,1-6H3,(H,35,36,39)(H2,37,38,40)
InChIKeyDTGGTIWRYHDYPL-UHFFFAOYSA-N
MW609.67 g/mol
LogP8.36
Rot. Bonds8

About 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea (PubChem CID 118181851) has the molecular formula C34H36N5O4P and a molecular weight of 609.67 g/mol. Its IUPAC name is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
PubChem CID118181851
Molecular FormulaC34H36N5O4P
Molecular Weight609.67 g/mol
Exact Mass609.25
IUPAC Name1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O
InChIInChI=1S/C34H36N5O4P/c1-34(2,3)22-20-27(31(42-4)29(21-22)44(5,6)41)38-33(40)37-26-16-17-28(25-15-11-10-14-24(25)26)43-30-18-19-35-32(39-30)36-23-12-8-7-9-13-23/h7-21H,1-6H3,(H,35,36,39)(H2,37,38,40)
InChIKeyDTGGTIWRYHDYPL-UHFFFAOYSA-N
XLogP8.36
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(2-hydroxy-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144866936
1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 118168585
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
CID 118168563
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
CID 118168334
1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 118168099
1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
CID 123222875
1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144866927
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxybenzoic acid
CID 121255296
1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 159603030
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea
CID 73332266
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505835
5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide
CID 86275464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?
The IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea (CID 118181851) is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O.
What is the InChIKey of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?
The InChIKey is DTGGTIWRYHDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N5O4P/c1-34(2,3)22-20-27(31(42-4)29(21-22)44(5,6)41)38-33(40)37-26-16-17-28(25-15-11-10-14-24(25)26)43-30-18-19-35-32(39-30)36-23-12-8-7-9-13-23/h7-21H,1-6H3,(H,35,36,39)(H2,37,38,40).
What are the key properties of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea has a molecular weight of 609.67 g/mol, XLogP of 8.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea is sourced from PubChem (CID 118181851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).