4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide

C25H22ClN5O2 — CID 11155398

IUPAC4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H22ClN5O2/c26-19-10-6-18(7-11-19)24(32)29-20-12-8-17(9-13-20)22-21(30-25(28)31-23(22)27)15-33-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,29,32)(H4,27,28,30,31)
InChIKeyHMVBVORAUABLNG-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.93
Rot. Bonds7

About 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide

4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide (PubChem CID 11155398) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide
PubChem CID11155398
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H22ClN5O2/c26-19-10-6-18(7-11-19)24(32)29-20-12-8-17(9-13-20)22-21(30-25(28)31-23(22)27)15-33-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,29,32)(H4,27,28,30,31)
InChIKeyHMVBVORAUABLNG-UHFFFAOYSA-N
XLogP4.93
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide
CID 11178863
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
CID 11846799
2,6-diamino-N-(4-chlorophenyl)-5-phenylpyrimidine-4-carboxamide
CID 51059742
5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 11773987
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 176543689
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 45030415
2-bromo-N-[4-(phenylmethoxymethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 171836514
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
2-[(4-chlorobenzoyl)amino]-N-phenyl-1,3-thiazole-4-carboxamide
CID 16915094
N-(4-chlorophenyl)-6-(phenoxymethyl)pyridine-3-carboxamide
CID 58533794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide (CID 11155398) is 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide is Nc1nc(N)c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide?
The InChIKey is HMVBVORAUABLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c26-19-10-6-18(7-11-19)24(32)29-20-12-8-17(9-13-20)22-21(30-25(28)31-23(22)27)15-33-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,29,32)(H4,27,28,30,31).
What are the key properties of 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide?
4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide has a molecular weight of 459.94 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide is sourced from PubChem (CID 11155398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).