6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide

C25H38N8O5 — CID 143753950

IUPAC6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide
SMILESCc1nc(C(=O)NCc2cccc(OCCO)c2)cc(/C(N)=N/N(C)N)n1.O=C(CO)NC1CCCCC1
InChIInChI=1S/C17H23N7O3.C8H15NO2/c1-11-21-14(16(18)23-24(2)19)9-15(22-11)17(26)20-10-12-4-3-5-13(8-12)27-7-6-25;10-6-8(11)9-7-4-2-1-3-5-7/h3-5,8-9,25H,6-7,10,19H2,1-2H3,(H2,18,23)(H,20,26);7,10H,1-6H2,(H,9,11)
InChIKeyBMCUSINBXLVBNX-UHFFFAOYSA-N
MW530.63 g/mol
LogP-0.06
Rot. Bonds10

About 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide

6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide (PubChem CID 143753950) has the molecular formula C25H38N8O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide.

Molecular Properties

Compound Name6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide
PubChem CID143753950
Molecular FormulaC25H38N8O5
Molecular Weight530.63 g/mol
Exact Mass530.30
IUPAC Name6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide
SMILESCc1nc(C(=O)NCc2cccc(OCCO)c2)cc(/C(N)=N/N(C)N)n1.O=C(CO)NC1CCCCC1
InChIInChI=1S/C17H23N7O3.C8H15NO2/c1-11-21-14(16(18)23-24(2)19)9-15(22-11)17(26)20-10-12-4-3-5-13(8-12)27-7-6-25;10-6-8(11)9-7-4-2-1-3-5-7/h3-5,8-9,25H,6-7,10,19H2,1-2H3,(H2,18,23)(H,20,26);7,10H,1-6H2,(H,9,11)
InChIKeyBMCUSINBXLVBNX-UHFFFAOYSA-N
XLogP-0.06
TPSA201.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-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
2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111546610
6-N-cycloheptyl-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097432
N-cyclohexyl-2-[3-(hydroxymethyl)phenoxy]acetamide
CID 28562082
6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 143754057
6-(cyclohexylamino)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363819
4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 143754327
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111276479
N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide
CID 86777165
N-cycloheptyl-2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368740

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide?
The IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide (CID 143753950) is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide.
What is the SMILES notation for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide?
The canonical SMILES for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide is Cc1nc(C(=O)NCc2cccc(OCCO)c2)cc(/C(N)=N/N(C)N)n1.O=C(CO)NC1CCCCC1.
What is the InChIKey of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide?
The InChIKey is BMCUSINBXLVBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3.C8H15NO2/c1-11-21-14(16(18)23-24(2)19)9-15(22-11)17(26)20-10-12-4-3-5-13(8-12)27-7-6-25;10-6-8(11)9-7-4-2-1-3-5-7/h3-5,8-9,25H,6-7,10,19H2,1-2H3,(H2,18,23)(H,20,26);7,10H,1-6H2,(H,9,11).
What are the key properties of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide?
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide has a molecular weight of 530.63 g/mol, XLogP of -0.06, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[[3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide;N-cyclohexyl-2-hydroxyacetamide is sourced from PubChem (CID 143753950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).