9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C19H20ClN5O3 — CID 6497132

IUPAC9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C19H20ClN5O3/c1-4-8-25-17(26)15-16(22(2)19(25)27)21-18-23(9-5-10-24(15)18)12-6-7-14(28-3)13(20)11-12/h4,6-7,11H,1,5,8-10H2,2-3H3
InChIKeyVXNPLZHWXGBILN-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.29
Rot. Bonds4

About 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 6497132) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID6497132
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C19H20ClN5O3/c1-4-8-25-17(26)15-16(22(2)19(25)27)21-18-23(9-5-10-24(15)18)12-6-7-14(28-3)13(20)11-12/h4,6-7,11H,1,5,8-10H2,2-3H3
InChIKeyVXNPLZHWXGBILN-UHFFFAOYSA-N
XLogP2.29
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 6497132) is 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VXNPLZHWXGBILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-4-8-25-17(26)15-16(22(2)19(25)27)21-18-23(9-5-10-24(15)18)12-6-7-14(28-3)13(20)11-12/h4,6-7,11H,1,5,8-10H2,2-3H3.
What are the key properties of 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 401.85 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 6497132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).