N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide

C18H26N4O3S — CID 109323409

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCC2=CCCCC2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H26N4O3S/c1-13-11-16(17(23)19-9-7-14-5-3-2-4-6-14)22-18(20-13)21-15-8-10-26(24,25)12-15/h5,11,15H,2-4,6-10,12H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyLHBLEXBJZAGSJL-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.00
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109323409) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
PubChem CID109323409
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCC2=CCCCC2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H26N4O3S/c1-13-11-16(17(23)19-9-7-14-5-3-2-4-6-14)22-18(20-13)21-15-8-10-26(24,25)12-15/h5,11,15H,2-4,6-10,12H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyLHBLEXBJZAGSJL-UHFFFAOYSA-N
XLogP2.00
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cycloheptylamino)-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323416
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861
N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109251047
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109323436
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327474
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109323433
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323407
2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323392

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide (CID 109323409) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCC2=CCCCC2)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is LHBLEXBJZAGSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-13-11-16(17(23)19-9-7-14-5-3-2-4-6-14)22-18(20-13)21-15-8-10-26(24,25)12-15/h5,11,15H,2-4,6-10,12H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109323409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).