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

C14H14N4O — CID 135749905

IUPAC2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1
InChIInChI=1S/C14H14N4O/c1-9-7-11-12(13(19)17-14(15)16-11)18(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,15,16,17,19)
InChIKeyPTOPHNKCVGRPMB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.66
Rot. Bonds2

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

2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135749905) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135749905
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1
InChIInChI=1S/C14H14N4O/c1-9-7-11-12(13(19)17-14(15)16-11)18(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,15,16,17,19)
InChIKeyPTOPHNKCVGRPMB-UHFFFAOYSA-N
XLogP1.66
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Peldesine
CID 135413525
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749908
2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749909
2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749910
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
6-methyl-4-oxo-5-phenyl-3-(pyridin-2-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 947944
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
1,3-dimethyl-6-phenyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 12267225
2-Amino-7-(3-methyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412717
2-Amino-7-(3-fluoro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412719
2-amino-7-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135433598

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 135749905) is 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1.
What is the InChIKey of 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is PTOPHNKCVGRPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9-7-11-12(13(19)17-14(15)16-11)18(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,15,16,17,19).
What are the key properties of 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 254.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135749905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).