4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide

C12H12ClN5O — CID 136971709

IUPAC4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)c2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C12H12ClN5O/c1-18(11-9(13)12(19)17-6-16-11)8-4-2-7(3-5-8)10(14)15/h2-6H,1H3,(H3,14,15)(H,16,17,19)
InChIKeyWKWULFUAGABJKG-UHFFFAOYSA-N
MW277.72 g/mol
LogP1.48
Rot. Bonds3

About 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide

4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide (PubChem CID 136971709) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide
PubChem CID136971709
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)c2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C12H12ClN5O/c1-18(11-9(13)12(19)17-6-16-11)8-4-2-7(3-5-8)10(14)15/h2-6H,1H3,(H3,14,15)(H,16,17,19)
InChIKeyWKWULFUAGABJKG-UHFFFAOYSA-N
XLogP1.48
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid
CID 137015943
4-[(5-bromopyrimidin-4-yl)-methylamino]benzenecarboximidamide
CID 66340530
4-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]benzenecarboximidamide
CID 79718865
4-[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl(methyl)amino]benzenecarboximidamide
CID 62970161
4-[methyl-(1-methylimidazol-2-yl)amino]benzenecarboximidamide
CID 62969809
4-[methyl-(2-methyl-4-pyridinyl)amino]benzenecarboximidamide
CID 113482500
3-chloro-2-(4-ethyl-N-methylanilino)pyridine-4-carboximidamide
CID 107060226
4-[methyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarboximidamide
CID 65267617
5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970851
4-[3-(4-carbamimidoyl-N-methylanilino)propyl-methylamino]benzenecarboximidamide
CID 122182388
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973196
4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide
CID 19850685

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide?
The IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide (CID 136971709) is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)c2nc[nH]c(=O)c2Cl)cc1.
What is the InChIKey of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide?
The InChIKey is WKWULFUAGABJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-18(11-9(13)12(19)17-6-16-11)8-4-2-7(3-5-8)10(14)15/h2-6H,1H3,(H3,14,15)(H,16,17,19).
What are the key properties of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide?
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide has a molecular weight of 277.72 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 136971709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).