1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine

C13H14ClN5O — CID 135486398

IUPAC1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1nc(N=C(N)Nc2cccc(Cl)c2)[nH]c(=O)c1C
InChIInChI=1S/C13H14ClN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyRYNBNZSWRGGIMR-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.10
Rot. Bonds2

About 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine

1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine (PubChem CID 135486398) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
PubChem CID135486398
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1nc(N=C(N)Nc2cccc(Cl)c2)[nH]c(=O)c1C
InChIInChI=1S/C13H14ClN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyRYNBNZSWRGGIMR-UHFFFAOYSA-N
XLogP2.10
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.10
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-(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-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135513481
[amino-(3-methylanilino)methylidene]-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135522600
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
2-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine
CID 135838337
(3-chlorophenyl)urea;1,2-xylene
CID 70502289
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
N-(3-chlorophenyl)-3-methylquinoxaline-2-carboxamide
CID 110858888
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106
1-(4-methylphenyl)-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)guanidine
CID 135951714

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine (CID 135486398) is 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine is Cc1nc(N=C(N)Nc2cccc(Cl)c2)[nH]c(=O)c1C.
What is the InChIKey of 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The InChIKey is RYNBNZSWRGGIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20).
What are the key properties of 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine has a molecular weight of 291.74 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135486398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).