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

C14H22N4O3S — CID 109331363

IUPAC2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NC(C)(C)C)n1
InChIInChI=1S/C14H22N4O3S/c1-9-7-11(17-13(15-9)18-14(2,3)4)12(19)16-10-5-6-22(20,21)8-10/h7,10H,5-6,8H2,1-4H3,(H,16,19)(H,15,17,18)
InChIKeyVLJHVSMYYVOHTK-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.91
Rot. Bonds3

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

2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109331363) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109331363
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NC(C)(C)C)n1
InChIInChI=1S/C14H22N4O3S/c1-9-7-11(17-13(15-9)18-14(2,3)4)12(19)16-10-5-6-22(20,21)8-10/h7,10H,5-6,8H2,1-4H3,(H,16,19)(H,15,17,18)
InChIKeyVLJHVSMYYVOHTK-UHFFFAOYSA-N
XLogP0.91
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331382
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
6-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351812
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
N-cyclopentyl-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319258
2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327474

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (CID 109331363) is 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NC(C)(C)C)n1.
What is the InChIKey of 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is VLJHVSMYYVOHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-9-7-11(17-13(15-9)18-14(2,3)4)12(19)16-10-5-6-22(20,21)8-10/h7,10H,5-6,8H2,1-4H3,(H,16,19)(H,15,17,18).
What are the key properties of 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).