6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide

C15H24N4O3S — CID 109361591

IUPAC6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C15H24N4O3S/c1-4-5-7-16-14-9-13(17-11(2)18-14)15(20)19(3)12-6-8-23(21,22)10-12/h9,12H,4-8,10H2,1-3H3,(H,16,17,18)
InChIKeyGOKFODBSJKZOFK-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.26
Rot. Bonds6

About 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide

6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 109361591) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID109361591
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C15H24N4O3S/c1-4-5-7-16-14-9-13(17-11(2)18-14)15(20)19(3)12-6-8-23(21,22)10-12/h9,12H,4-8,10H2,1-3H3,(H,16,17,18)
InChIKeyGOKFODBSJKZOFK-UHFFFAOYSA-N
XLogP1.26
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.26
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

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112867879
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
6-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109344716
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361984
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
N-cyclopropyl-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 109361040
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
N-butyl-N,2-dimethyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846701

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide (CID 109361591) is 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide is CCCCNc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(C)n1.
What is the InChIKey of 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is GOKFODBSJKZOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-4-5-7-16-14-9-13(17-11(2)18-14)15(20)19(3)12-6-8-23(21,22)10-12/h9,12H,4-8,10H2,1-3H3,(H,16,17,18).
What are the key properties of 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109361591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).