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

C14H13N5O3 — CID 135749910

IUPAC2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N5O3/c1-8-6-11-12(13(20)17-14(15)16-11)18(8)7-9-2-4-10(5-3-9)19(21)22/h2-6H,7H2,1H3,(H3,15,16,17,20)
InChIKeyJWOUCMFFGRSADU-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.57
Rot. Bonds3

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

2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135749910) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135749910
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N5O3/c1-8-6-11-12(13(20)17-14(15)16-11)18(8)7-9-2-4-10(5-3-9)19(21)22/h2-6H,7H2,1H3,(H3,15,16,17,20)
InChIKeyJWOUCMFFGRSADU-UHFFFAOYSA-N
XLogP1.57
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
1,3-Dimethyl-5-(4-nitro-phenyl)-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626430
2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749905
2-amino-6-methyl-5-(4-pyridylmethyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749906
2-amino-5-[(4-fluorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749907
2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749914
2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749913
N-(4-fluorobenzyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908748
2-(2-Methyl-9-oxo-5,6,7,9-tetrahydro-1H-dipyrrolo[1,2-A:3',2'-D]pyrimidin-1-YL)-N-(4-methylphenyl)acetamide
CID 91908629
N-[(4-fluorophenyl)methyl]-2-{5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.0^{3,7}]trideca-3(7),5,8-trien-4-yl}acetamide
CID 91908681
N-ethyl-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)-N-(3-methylphenyl)acetamide
CID 91908714

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 135749910) is 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JWOUCMFFGRSADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-8-6-11-12(13(20)17-14(15)16-11)18(8)7-9-2-4-10(5-3-9)19(21)22/h2-6H,7H2,1H3,(H3,15,16,17,20).
What are the key properties of 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 299.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135749910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).