4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine

C22H25N5OS — CID 145388025

IUPAC4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccsc1)c1c(N)ncnc1Nc1cc(C2CCCCC2)ccc1OC
InChIInChI=1S/C22H25N5OS/c1-28-18-8-7-15(14-5-3-2-4-6-14)11-17(18)27-22-19(21(24)25-13-26-22)20(23)16-9-10-29-12-16/h7-14,23H,2-6H2,1H3,(H3,24,25,26,27)/b23-20+
InChIKeyLVZQWJKOTNOUMO-BSYVCWPDSA-N
MW407.54 g/mol
LogP5.34
Rot. Bonds6

About 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine

4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine (PubChem CID 145388025) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine
PubChem CID145388025
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccsc1)c1c(N)ncnc1Nc1cc(C2CCCCC2)ccc1OC
InChIInChI=1S/C22H25N5OS/c1-28-18-8-7-15(14-5-3-2-4-6-14)11-17(18)27-22-19(21(24)25-13-26-22)20(23)16-9-10-29-12-16/h7-14,23H,2-6H2,1H3,(H3,24,25,26,27)/b23-20+
InChIKeyLVZQWJKOTNOUMO-BSYVCWPDSA-N
XLogP5.34
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
4-N-(6-methoxy-1H-indazol-5-yl)-5-(pyridine-4-carboximidoyl)pyrimidine-4,6-diamine
CID 131967732
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-[4-(3,4-dimethoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184743
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclopentylpyrimidine-4,5,6-triamine
CID 22546108
4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
CID 155003496
4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 167600605
1-(5-cyclohexyl-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 58638779
5-(6-methoxy-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 136593338
methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
CID 129019222

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine (CID 145388025) is 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccsc1)c1c(N)ncnc1Nc1cc(C2CCCCC2)ccc1OC.
What is the InChIKey of 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is LVZQWJKOTNOUMO-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-28-18-8-7-15(14-5-3-2-4-6-14)11-17(18)27-22-19(21(24)25-13-26-22)20(23)16-9-10-29-12-16/h7-14,23H,2-6H2,1H3,(H3,24,25,26,27)/b23-20+.
What are the key properties of 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine?
4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 407.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclohexyl-2-methoxyphenyl)-5-(thiophene-3-carboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145388025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).