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

C16H17ClN6O — CID 129167655

IUPAC7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CC2c2ccc(N)c(N)c2)Cc2cnc(Cl)nc21
InChIInChI=1S/C16H17ClN6O/c1-22-14-9(6-20-15(17)21-14)7-23(16(22)24)13-5-10(13)8-2-3-11(18)12(19)4-8/h2-4,6,10,13H,5,7,18-19H2,1H3
InChIKeyVJVGBJVBKBKPLF-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.22
Rot. Bonds2

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

7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 129167655) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID129167655
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CC2c2ccc(N)c(N)c2)Cc2cnc(Cl)nc21
InChIInChI=1S/C16H17ClN6O/c1-22-14-9(6-20-15(17)21-14)7-23(16(22)24)13-5-10(13)8-2-3-11(18)12(19)4-8/h2-4,6,10,13H,5,7,18-19H2,1H3
InChIKeyVJVGBJVBKBKPLF-UHFFFAOYSA-N
XLogP2.22
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 129167655) is 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CN1C(=O)N(C2CC2c2ccc(N)c(N)c2)Cc2cnc(Cl)nc21.
What is the InChIKey of 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VJVGBJVBKBKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-22-14-9(6-20-15(17)21-14)7-23(16(22)24)13-5-10(13)8-2-3-11(18)12(19)4-8/h2-4,6,10,13H,5,7,18-19H2,1H3.
What are the key properties of 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 344.81 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 129167655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).