7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C14H12ClN5O3 — CID 134304577

IUPAC7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1ccc([N+](=O)[O-])cc1N1Cc2cnc(Cl)nc2N(C)C1=O
InChIInChI=1S/C14H12ClN5O3/c1-8-3-4-10(20(22)23)5-11(8)19-7-9-6-16-13(15)17-12(9)18(2)14(19)21/h3-6H,7H2,1-2H3
InChIKeyOLMNRZFFDXFZJS-UHFFFAOYSA-N
MW333.74 g/mol
LogP2.92
Rot. Bonds2

About 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 134304577) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID134304577
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1ccc([N+](=O)[O-])cc1N1Cc2cnc(Cl)nc2N(C)C1=O
InChIInChI=1S/C14H12ClN5O3/c1-8-3-4-10(20(22)23)5-11(8)19-7-9-6-16-13(15)17-12(9)18(2)14(19)21/h3-6H,7H2,1-2H3
InChIKeyOLMNRZFFDXFZJS-UHFFFAOYSA-N
XLogP2.92
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 134304577) is 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1ccc([N+](=O)[O-])cc1N1Cc2cnc(Cl)nc2N(C)C1=O.
What is the InChIKey of 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is OLMNRZFFDXFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-8-3-4-10(20(22)23)5-11(8)19-7-9-6-16-13(15)17-12(9)18(2)14(19)21/h3-6H,7H2,1-2H3.
What are the key properties of 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 333.74 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-3-(2-methyl-5-nitrophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 134304577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).