4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine

C18H20N6S — CID 91258608

IUPAC4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2nc(C)sc2c1)c1c(N)ncnc1NC1CCCC1
InChIInChI=1S/C18H20N6S/c1-10-23-13-7-6-11(8-14(13)25-10)16(19)15-17(20)21-9-22-18(15)24-12-4-2-3-5-12/h6-9,12,19H,2-5H2,1H3,(H3,20,21,22,24)/b19-16+
InChIKeyKTSKJAHLCUCJNT-KNTRCKAVSA-N
MW352.47 g/mol
LogP3.75
Rot. Bonds4

About 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine

4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine (PubChem CID 91258608) has the molecular formula C18H20N6S and a molecular weight of 352.47 g/mol. Its IUPAC name is 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
PubChem CID91258608
Molecular FormulaC18H20N6S
Molecular Weight352.47 g/mol
Exact Mass352.15
IUPAC Name4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2nc(C)sc2c1)c1c(N)ncnc1NC1CCCC1
InChIInChI=1S/C18H20N6S/c1-10-23-13-7-6-11(8-14(13)25-10)16(19)15-17(20)21-9-22-18(15)24-12-4-2-3-5-12/h6-9,12,19H,2-5H2,1H3,(H3,20,21,22,24)/b19-16+
InChIKeyKTSKJAHLCUCJNT-KNTRCKAVSA-N
XLogP3.75
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.75
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

5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90763598
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine
CID 89181740
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 137483661

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine (CID 91258608) is 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc2nc(C)sc2c1)c1c(N)ncnc1NC1CCCC1.
What is the InChIKey of 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is KTSKJAHLCUCJNT-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H20N6S/c1-10-23-13-7-6-11(8-14(13)25-10)16(19)15-17(20)21-9-22-18(15)24-12-4-2-3-5-12/h6-9,12,19H,2-5H2,1H3,(H3,20,21,22,24)/b19-16+.
What are the key properties of 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine?
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 352.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 91258608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).