1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine

C15H18ClN5O — CID 135996106

IUPAC1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
SMILESCCCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C15H18ClN5O/c1-3-5-10-8-13(22)20-15(18-10)21-14(17)19-12-7-4-6-11(16)9(12)2/h4,6-8H,3,5H2,1-2H3,(H4,17,18,19,20,21,22)
InChIKeyRSCYYSLCXOUCHC-UHFFFAOYSA-N
MW319.80 g/mol
LogP2.74
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine

1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine (PubChem CID 135996106) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
PubChem CID135996106
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
SMILESCCCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C15H18ClN5O/c1-3-5-10-8-13(22)20-15(18-10)21-14(17)19-12-7-4-6-11(16)9(12)2/h4,6-8H,3,5H2,1-2H3,(H4,17,18,19,20,21,22)
InChIKeyRSCYYSLCXOUCHC-UHFFFAOYSA-N
XLogP2.74
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.74
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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136824265
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135541631
1-(5-chloro-2-methoxyphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135450417
1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride
CID 163329156
2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135883199
1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 136824261
methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135406769
[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500237
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135645386
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135896220
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136510615

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine (CID 135996106) is 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine is CCCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
The InChIKey is RSCYYSLCXOUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-3-5-10-8-13(22)20-15(18-10)21-14(17)19-12-7-4-6-11(16)9(12)2/h4,6-8H,3,5H2,1-2H3,(H4,17,18,19,20,21,22).
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine has a molecular weight of 319.80 g/mol, XLogP of 2.74, 4 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-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135996106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).