1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride

C14H17Cl2N5O — CID 163329156

IUPAC1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride
SMILESCc1nc(/N=C(\N)Nc2cccc(Cl)c2C)[nH]c(=O)c1C.Cl
InChIInChI=1S/C14H16ClN5O.ClH/c1-7-9(3)17-14(19-12(7)21)20-13(16)18-11-6-4-5-10(15)8(11)2;/h4-6H,1-3H3,(H4,16,17,18,19,20,21);1H
InChIKeyKYBXOXLIEYDFPM-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.83
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride

1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride (PubChem CID 163329156) has the molecular formula C14H17Cl2N5O and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride
PubChem CID163329156
Molecular FormulaC14H17Cl2N5O
Molecular Weight342.23 g/mol
Exact Mass341.08
IUPAC Name1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride
SMILESCc1nc(/N=C(\N)Nc2cccc(Cl)c2C)[nH]c(=O)c1C.Cl
InChIInChI=1S/C14H16ClN5O.ClH/c1-7-9(3)17-14(19-12(7)21)20-13(16)18-11-6-4-5-10(15)8(11)2;/h4-6H,1-3H3,(H4,16,17,18,19,20,21);1H
InChIKeyKYBXOXLIEYDFPM-UHFFFAOYSA-N
XLogP2.83
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.83
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-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 136824261
1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135486398
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106
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-(3,5-dimethoxyphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135883205
2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine
CID 135643262
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
1-(2-methoxyphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645184
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N-(3-chloro-2-methylphenyl)-6-methylpyridine-2-carboxamide
CID 31759188
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500237

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride (CID 163329156) is 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride is Cc1nc(/N=C(\N)Nc2cccc(Cl)c2C)[nH]c(=O)c1C.Cl.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride?
The InChIKey is KYBXOXLIEYDFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O.ClH/c1-7-9(3)17-14(19-12(7)21)20-13(16)18-11-6-4-5-10(15)8(11)2;/h4-6H,1-3H3,(H4,16,17,18,19,20,21);1H.
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride?
1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride has a molecular weight of 342.23 g/mol, XLogP of 2.83, 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-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine;hydrochloride is sourced from PubChem (CID 163329156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).