2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

C15H15ClN8O2 — CID 135399709

IUPAC2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(c2ccc(Cl)cc2)c2c(N)nc(N)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C15H15ClN8O2/c16-6-3-1-5(2-4-6)7(8-10(17)21-14(19)23-12(8)25)9-11(18)22-15(20)24-13(9)26/h1-4,7H,(H5,17,19,21,23,25)(H5,18,20,22,24,26)
InChIKeyHRLGNPZRSHEQDE-UHFFFAOYSA-N
MW374.79 g/mol
LogP0.02
Rot. Bonds3

About 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 135399709) has the molecular formula C15H15ClN8O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
PubChem CID135399709
Molecular FormulaC15H15ClN8O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Name2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(c2ccc(Cl)cc2)c2c(N)nc(N)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C15H15ClN8O2/c16-6-3-1-5(2-4-6)7(8-10(17)21-14(19)23-12(8)25)9-11(18)22-15(20)24-13(9)26/h1-4,7H,(H5,17,19,21,23,25)(H5,18,20,22,24,26)
InChIKeyHRLGNPZRSHEQDE-UHFFFAOYSA-N
XLogP0.02
TPSA195.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.79
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (CID 135399709) is 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is Nc1nc(N)c(C(c2ccc(Cl)cc2)c2c(N)nc(N)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is HRLGNPZRSHEQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN8O2/c16-6-3-1-5(2-4-6)7(8-10(17)21-14(19)23-12(8)25)9-11(18)22-15(20)24-13(9)26/h1-4,7H,(H5,17,19,21,23,25)(H5,18,20,22,24,26).
What are the key properties of 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 374.79 g/mol, XLogP of 0.02, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135399709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).