6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol

C22H33ClFN7O3 — CID 143754275

IUPAC6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol
SMILESCO.Cc1nc(C(=O)NCc2ccc(F)c(Cl)c2)cc(/C(N)=N/N(C)N)n1.OC1CCCCC1
InChIInChI=1S/C15H17ClFN7O.C6H12O.CH4O/c1-8-21-12(14(18)23-24(2)19)6-13(22-8)15(25)20-7-9-3-4-11(17)10(16)5-9;7-6-4-2-1-3-5-6;1-2/h3-6H,7,19H2,1-2H3,(H2,18,23)(H,20,25);6-7H,1-5H2;2H,1H3
InChIKeyVYJITEPJTYGBFS-UHFFFAOYSA-N
MW498.00 g/mol
LogP1.85
Rot. Bonds5

About 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol

6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol (PubChem CID 143754275) has the molecular formula C22H33ClFN7O3 and a molecular weight of 498.00 g/mol. Its IUPAC name is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol.

Molecular Properties

Compound Name6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol
PubChem CID143754275
Molecular FormulaC22H33ClFN7O3
Molecular Weight498.00 g/mol
Exact Mass497.23
IUPAC Name6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol
SMILESCO.Cc1nc(C(=O)NCc2ccc(F)c(Cl)c2)cc(/C(N)=N/N(C)N)n1.OC1CCCCC1
InChIInChI=1S/C15H17ClFN7O.C6H12O.CH4O/c1-8-21-12(14(18)23-24(2)19)6-13(22-8)15(25)20-7-9-3-4-11(17)10(16)5-9;7-6-4-2-1-3-5-6;1-2/h3-6H,7,19H2,1-2H3,(H2,18,23)(H,20,25);6-7H,1-5H2;2H,1H3
InChIKeyVYJITEPJTYGBFS-UHFFFAOYSA-N
XLogP1.85
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate
CID 143754043
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol
CID 143754276
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide
CID 143753950
6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 143754057
4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-6-methyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide;cyclohexylmethanol
CID 143754027
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
N-[(3-chloro-4-fluorophenyl)methyl]-6-hydrazinylpyridine-2-carboxamide
CID 62533307
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
4-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62537954
6-(cyclohexylamino)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363819
6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 141231946
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol?
The IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol (CID 143754275) is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol.
What is the SMILES notation for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol?
The canonical SMILES for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol is CO.Cc1nc(C(=O)NCc2ccc(F)c(Cl)c2)cc(/C(N)=N/N(C)N)n1.OC1CCCCC1.
What is the InChIKey of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol?
The InChIKey is VYJITEPJTYGBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN7O.C6H12O.CH4O/c1-8-21-12(14(18)23-24(2)19)6-13(22-8)15(25)20-7-9-3-4-11(17)10(16)5-9;7-6-4-2-1-3-5-6;1-2/h3-6H,7,19H2,1-2H3,(H2,18,23)(H,20,25);6-7H,1-5H2;2H,1H3.
What are the key properties of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol?
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol has a molecular weight of 498.00 g/mol, XLogP of 1.85, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol is sourced from PubChem (CID 143754275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).