4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine

C21H26N6 — CID 145120305

IUPAC4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(N)ncnc1NC1CCCCC1
InChIInChI=1S/C21H26N6/c1-14-8-10-17(24-2)12-15(14)9-11-18(22)19-20(23)25-13-26-21(19)27-16-6-4-3-5-7-16/h8,10,12-13,16,22,24H,3-7H2,1-2H3,(H3,23,25,26,27)/b22-18+
InChIKeyRQFKTBWEXVGDSS-RELWKKBWSA-N
MW362.48 g/mol
LogP3.57
Rot. Bonds4

About 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine

4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine (PubChem CID 145120305) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine
PubChem CID145120305
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(N)ncnc1NC1CCCCC1
InChIInChI=1S/C21H26N6/c1-14-8-10-17(24-2)12-15(14)9-11-18(22)19-20(23)25-13-26-21(19)27-16-6-4-3-5-7-16/h8,10,12-13,16,22,24H,3-7H2,1-2H3,(H3,23,25,26,27)/b22-18+
InChIKeyRQFKTBWEXVGDSS-RELWKKBWSA-N
XLogP3.57
TPSA99.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 145120238
5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 145120421
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide
CID 145120569
5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 145120285
N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 145120433
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
4-N-cyclohexyl-5-ethanimidoylpyrimidine-4,6-diamine;ethane;morpholine
CID 143087711
1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate
CID 145372051
4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
CID 143087704
6-N-cycloheptyl-4-N-cyclopentylpyrimidine-4,5,6-triamine
CID 19153951

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine (CID 145120305) is 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine is [H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(N)ncnc1NC1CCCCC1.
What is the InChIKey of 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine?
The InChIKey is RQFKTBWEXVGDSS-RELWKKBWSA-N. The full InChI is InChI=1S/C21H26N6/c1-14-8-10-17(24-2)12-15(14)9-11-18(22)19-20(23)25-13-26-21(19)27-16-6-4-3-5-7-16/h8,10,12-13,16,22,24H,3-7H2,1-2H3,(H3,23,25,26,27)/b22-18+.
What are the key properties of 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine?
4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine has a molecular weight of 362.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 145120305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).