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

C14H12Cl2N4O — CID 135749915

IUPAC2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N4O/c1-7-4-11-12(13(21)19-14(17)18-11)20(7)6-8-2-3-9(15)10(16)5-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
InChIKeyVGXXUYUHCCAXLQ-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.97
Rot. Bonds2

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

2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135749915) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135749915
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N4O/c1-7-4-11-12(13(21)19-14(17)18-11)20(7)6-8-2-3-9(15)10(16)5-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
InChIKeyVGXXUYUHCCAXLQ-UHFFFAOYSA-N
XLogP2.97
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 135749915) is 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is VGXXUYUHCCAXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c1-7-4-11-12(13(21)19-14(17)18-11)20(7)6-8-2-3-9(15)10(16)5-8/h2-5H,6H2,1H3,(H3,17,18,19,21).
What are the key properties of 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 323.18 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135749915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).