2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one

C28H40N6O2S — CID 136504731

IUPAC2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CCCN(C(=O)c3cccc(NSCCCC)c3)C2)[nH]c1=O
InChIInChI=1S/C28H40N6O2S/c1-3-4-16-37-33-23-14-8-10-20(17-23)28(36)34-15-9-11-21(18-34)25-31-26(24(19(2)29)27(35)32-25)30-22-12-6-5-7-13-22/h8,10,14,17,21-22,29,33H,3-7,9,11-13,15-16,18H2,1-2H3,(H2,30,31,32,35)/b29-19+
InChIKeyRKPQJLVPNGTUJY-VUTHCHCSSA-N
MW524.74 g/mol
LogP5.78
Rot. Bonds10

About 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one

2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one (PubChem CID 136504731) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one
PubChem CID136504731
Molecular FormulaC28H40N6O2S
Molecular Weight524.74 g/mol
Exact Mass524.29
IUPAC Name2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CCCN(C(=O)c3cccc(NSCCCC)c3)C2)[nH]c1=O
InChIInChI=1S/C28H40N6O2S/c1-3-4-16-37-33-23-14-8-10-20(17-23)28(36)34-15-9-11-21(18-34)25-31-26(24(19(2)29)27(35)32-25)30-22-12-6-5-7-13-22/h8,10,14,17,21-22,29,33H,3-7,9,11-13,15-16,18H2,1-2H3,(H2,30,31,32,35)/b29-19+
InChIKeyRKPQJLVPNGTUJY-VUTHCHCSSA-N
XLogP5.78
TPSA113.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 143667655
N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 143667689
4-(cyclohexylamino)-5-ethanimidoyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136504725
tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
CID 143667639
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
CID 136504786
[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 124986274
[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 132767695
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421
4,6-dimethyl-3-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95226071
4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-ethylpyridin-2-one
CID 70782693

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one (CID 136504731) is 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one is [H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CCCN(C(=O)c3cccc(NSCCCC)c3)C2)[nH]c1=O.
What is the InChIKey of 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one?
The InChIKey is RKPQJLVPNGTUJY-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H40N6O2S/c1-3-4-16-37-33-23-14-8-10-20(17-23)28(36)34-15-9-11-21(18-34)25-31-26(24(19(2)29)27(35)32-25)30-22-12-6-5-7-13-22/h8,10,14,17,21-22,29,33H,3-7,9,11-13,15-16,18H2,1-2H3,(H2,30,31,32,35)/b29-19+.
What are the key properties of 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one?
2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one has a molecular weight of 524.74 g/mol, XLogP of 5.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).