1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

C16H21N5O — CID 135545709

IUPAC1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCCCCc1ccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N5O/c1-3-4-5-12-6-8-13(9-7-12)19-15(17)21-16-18-11(2)10-14(22)20-16/h6-10H,3-5H2,1-2H3,(H4,17,18,19,20,21,22)
InChIKeyRPQISHAKXNTWLK-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.48
Rot. Bonds5

About 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (PubChem CID 135545709) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
PubChem CID135545709
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCCCCc1ccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N5O/c1-3-4-5-12-6-8-13(9-7-12)19-15(17)21-16-18-11(2)10-14(22)20-16/h6-10H,3-5H2,1-2H3,(H4,17,18,19,20,21,22)
InChIKeyRPQISHAKXNTWLK-UHFFFAOYSA-N
XLogP2.48
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.48
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

Guanidine, N,N'-bis(methylphenyl)-
CID 41011
N,N'-Bis-(4-hexyl-phenyl)-guanidine
CID 9821194
N,N'-Bis-(4-butyl-phenyl)-guanidine
CID 10496171
N,N'-Bis-(4-sec-butyl-phenyl)-guanidine
CID 10526122
N,N'-Bis-(4-isopropyl-phenyl)-guanidine
CID 13781937
N,N''-Bis(4-ethylphenyl)guanidine
CID 14771671
4-[[4-[1-(2,6-Difluorophenyl)ethyl]-6-hydroxy-5-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 135499849
6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
4-((4,6-Dihydroxypyrimidin-2-yl)amino)benzonitrile
CID 45486744
4-((4-Hydroxypyrimidin-2-yl)amino)benzonitrile
CID 10751010
N-(1,6-Dihydro-4-methyl-6-oxo-2-pyrimidinyl)-N'-phenylguanidine
CID 135495567
2-N-Anilino-4-hydroxy-6-methylpyrimidine
CID 135416215

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (CID 135545709) is 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is CCCCc1ccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The InChIKey is RPQISHAKXNTWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-4-5-12-6-8-13(9-7-12)19-15(17)21-16-18-11(2)10-14(22)20-16/h6-10H,3-5H2,1-2H3,(H4,17,18,19,20,21,22).
What are the key properties of 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine has a molecular weight of 299.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135545709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).