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

C12H12BrN5O — CID 135804021

IUPAC1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)
InChIKeySYTSHEDGCRKJGS-UHFFFAOYSA-N
MW322.17 g/mol
LogP1.90
Rot. Bonds2

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

1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (PubChem CID 135804021) has the molecular formula C12H12BrN5O and a molecular weight of 322.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
PubChem CID135804021
Molecular FormulaC12H12BrN5O
Molecular Weight322.17 g/mol
Exact Mass321.02
IUPAC Name1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)
InChIKeySYTSHEDGCRKJGS-UHFFFAOYSA-N
XLogP1.90
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (CID 135804021) is 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The InChIKey is SYTSHEDGCRKJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19).
What are the key properties of 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine has a molecular weight of 322.17 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135804021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).