N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide

C14H22N4O3S — CID 109340046

IUPACN-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C14H22N4O3S/c1-3-4-6-15-14(19)12-8-13(17-10-16-12)18(2)11-5-7-22(20,21)9-11/h8,10-11H,3-7,9H2,1-2H3,(H,15,19)
InChIKeyYSZQMXUKHKZYQO-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.63
Rot. Bonds6

About N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide

N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (PubChem CID 109340046) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
PubChem CID109340046
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C14H22N4O3S/c1-3-4-6-15-14(19)12-8-13(17-10-16-12)18(2)11-5-7-22(20,21)9-11/h8,10-11H,3-7,9H2,1-2H3,(H,15,19)
InChIKeyYSZQMXUKHKZYQO-UHFFFAOYSA-N
XLogP0.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109351895
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339657
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pentylpyridine-2-carboxamide
CID 109193284
6-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352684
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109351952
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
N-(1,1-dioxothiolan-3-yl)-6-(dipropylamino)-N-methylpyrimidine-4-carboxamide
CID 109351966
N-[3-(dimethylamino)propyl]-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109154402
N-(2-cyanophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109351949
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338884
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352639
N-(1,1-dioxothiolan-3-yl)-6-(dipropylamino)pyrimidine-4-carboxamide
CID 109351820

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (CID 109340046) is N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is CCCCNC(=O)c1cc(N(C)C2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The InChIKey is YSZQMXUKHKZYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-4-6-15-14(19)12-8-13(17-10-16-12)18(2)11-5-7-22(20,21)9-11/h8,10-11H,3-7,9H2,1-2H3,(H,15,19).
What are the key properties of N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109340046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).