6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate

C24H35N7O4 — CID 143754043

IUPAC6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate
SMILESCOC(=O)C1CCCCC1.COc1cccc(CNC(=O)c2cc(/C(N)=N/N(C)N)nc(C)n2)c1
InChIInChI=1S/C16H21N7O2.C8H14O2/c1-10-20-13(15(17)22-23(2)18)8-14(21-10)16(24)19-9-11-5-4-6-12(7-11)25-3;1-10-8(9)7-5-3-2-4-6-7/h4-8H,9,18H2,1-3H3,(H2,17,22)(H,19,24);7H,2-6H2,1H3
InChIKeyUXTAPHQRCFFZFM-UHFFFAOYSA-N
MW485.59 g/mol
LogP1.89
Rot. Bonds7

About 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate

6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate (PubChem CID 143754043) has the molecular formula C24H35N7O4 and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate
PubChem CID143754043
Molecular FormulaC24H35N7O4
Molecular Weight485.59 g/mol
Exact Mass485.28
IUPAC Name6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate
SMILESCOC(=O)C1CCCCC1.COc1cccc(CNC(=O)c2cc(/C(N)=N/N(C)N)nc(C)n2)c1
InChIInChI=1S/C16H21N7O2.C8H14O2/c1-10-20-13(15(17)22-23(2)18)8-14(21-10)16(24)19-9-11-5-4-6-12(7-11)25-3;1-10-8(9)7-5-3-2-4-6-7/h4-8H,9,18H2,1-3H3,(H2,17,22)(H,19,24);7H,2-6H2,1H3
InChIKeyUXTAPHQRCFFZFM-UHFFFAOYSA-N
XLogP1.89
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide
CID 143753950
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol
CID 143754275
4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-6-methyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide;cyclohexylmethanol
CID 143754027
4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 143754327
3-(cyclohexanecarbonylamino)-N-[(3-methoxyphenyl)methyl]benzamide
CID 39906130
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-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 143754057
N-benzyl-6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368382
6-(cyclohexylamino)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363819
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377643
N-[(3-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51153757

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate?
The IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate (CID 143754043) is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate.
What is the SMILES notation for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate?
The canonical SMILES for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate is COC(=O)C1CCCCC1.COc1cccc(CNC(=O)c2cc(/C(N)=N/N(C)N)nc(C)n2)c1.
What is the InChIKey of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate?
The InChIKey is UXTAPHQRCFFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2.C8H14O2/c1-10-20-13(15(17)22-23(2)18)8-14(21-10)16(24)19-9-11-5-4-6-12(7-11)25-3;1-10-8(9)7-5-3-2-4-6-7/h4-8H,9,18H2,1-3H3,(H2,17,22)(H,19,24);7H,2-6H2,1H3.
What are the key properties of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate?
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate has a molecular weight of 485.59 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate is sourced from PubChem (CID 143754043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).