1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine

C15H16ClN5O — CID 136824261

IUPAC1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
SMILESCc1c(Cl)cccc1NC(N)=Nc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H16ClN5O/c1-8-10(16)5-3-6-11(8)18-14(17)21-15-19-12-7-2-4-9(12)13(22)20-15/h3,5-6H,2,4,7H2,1H3,(H4,17,18,19,20,21,22)
InChIKeyXJXJLHXABAIXFM-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.28
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine

1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine (PubChem CID 136824261) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
PubChem CID136824261
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
SMILESCc1c(Cl)cccc1NC(N)=Nc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H16ClN5O/c1-8-10(16)5-3-6-11(8)18-14(17)21-15-19-12-7-2-4-9(12)13(22)20-15/h3,5-6H,2,4,7H2,1H3,(H4,17,18,19,20,21,22)
InChIKeyXJXJLHXABAIXFM-UHFFFAOYSA-N
XLogP2.28
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride
CID 163329156
1-(2,4-dimethylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645093
1-(2-methoxyphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645184
1-(4-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135883195
N-(3-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135428339
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106
1-(4-ethoxyphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 137296745
1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
CID 135463217
1-(3-chloro-2-methylphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136824265
2-(2,3-dimethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611964
N-(2-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135693229
2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136741513

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine (CID 136824261) is 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine is Cc1c(Cl)cccc1NC(N)=Nc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine?
The InChIKey is XJXJLHXABAIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-8-10(16)5-3-6-11(8)18-14(17)21-15-19-12-7-2-4-9(12)13(22)20-15/h3,5-6H,2,4,7H2,1H3,(H4,17,18,19,20,21,22).
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine?
1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine has a molecular weight of 317.78 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine is sourced from PubChem (CID 136824261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).