2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C15H15ClN4O3 — CID 162767122

IUPAC2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1cccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1OC
InChIInChI=1S/C15H15ClN4O3/c1-22-10-5-3-4-8(12(10)23-2)7-20-11(21)6-9-13(16)18-15(17)19-14(9)20/h3-5H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyIYVMQCXUYLQGHD-UHFFFAOYSA-N
MW334.76 g/mol
LogP1.82
Rot. Bonds4

About 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162767122) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162767122
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1cccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1OC
InChIInChI=1S/C15H15ClN4O3/c1-22-10-5-3-4-8(12(10)23-2)7-20-11(21)6-9-13(16)18-15(17)19-14(9)20/h3-5H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyIYVMQCXUYLQGHD-UHFFFAOYSA-N
XLogP1.82
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162767122) is 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1cccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1OC.
What is the InChIKey of 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IYVMQCXUYLQGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-22-10-5-3-4-8(12(10)23-2)7-20-11(21)6-9-13(16)18-15(17)19-14(9)20/h3-5H,6-7H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 334.76 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-7-[(2,3-dimethoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162767122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).