N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide

C17H24N4O3S — CID 109251047

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc(NC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C17H24N4O3S/c22-16(18-8-6-13-4-2-1-3-5-13)14-10-19-17(20-11-14)21-15-7-9-25(23,24)12-15/h4,10-11,15H,1-3,5-9,12H2,(H,18,22)(H,19,20,21)
InChIKeyMQTBMGVZVRHKPA-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.70
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 109251047) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID109251047
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc(NC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C17H24N4O3S/c22-16(18-8-6-13-4-2-1-3-5-13)14-10-19-17(20-11-14)21-15-7-9-25(23,24)12-15/h4,10-11,15H,1-3,5-9,12H2,(H,18,22)(H,19,20,21)
InChIKeyMQTBMGVZVRHKPA-UHFFFAOYSA-N
XLogP1.70
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.70
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]pyrimidine-5-carboxamide
CID 109251062
N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109323409
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260020
N-[2-(cyclohexen-1-yl)ethyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247071
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyrimidine-5-carboxamide
CID 109246675
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109251184
N-[2-(cyclohexen-1-yl)ethyl]-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109251069
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
2-[2-(cyclohexen-1-yl)ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247660
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carboxamide
CID 109251154
N-[2-(cyclohexen-1-yl)ethyl]-2-(furan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109251021

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide (CID 109251047) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide is O=C(NCCC1=CCCCC1)c1cnc(NC2CCS(=O)(=O)C2)nc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is MQTBMGVZVRHKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c22-16(18-8-6-13-4-2-1-3-5-13)14-10-19-17(20-11-14)21-15-7-9-25(23,24)12-15/h4,10-11,15H,1-3,5-9,12H2,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 1.70, 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]pyrimidine-5-carboxamide is sourced from PubChem (CID 109251047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).