N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide

C15H22N4O4S — CID 109365708

IUPACN-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESCc1nc(NCC2CCCO2)cc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H22N4O4S/c1-10-17-13(15(20)19-11-4-6-24(21,22)9-11)7-14(18-10)16-8-12-3-2-5-23-12/h7,11-12H,2-6,8-9H2,1H3,(H,19,20)(H,16,17,18)
InChIKeySHEHCPQPSYAWJL-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.29
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109365708) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109365708
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESCc1nc(NCC2CCCO2)cc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H22N4O4S/c1-10-17-13(15(20)19-11-4-6-24(21,22)9-11)7-14(18-10)16-8-12-3-2-5-23-12/h7,11-12H,2-6,8-9H2,1H3,(H,19,20)(H,16,17,18)
InChIKeySHEHCPQPSYAWJL-UHFFFAOYSA-N
XLogP0.29
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365728
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
N-(2,6-dimethylphenyl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365751
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365830
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
6-(butylamino)-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109361556
6-(2-methoxyethylamino)-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109364622
N-(4-methoxyphenyl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365780
2-methyl-N-(oxolan-2-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109360386
N-[(4-methoxyphenyl)methyl]-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365694
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109372466

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide (CID 109365708) is N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide is Cc1nc(NCC2CCCO2)cc(C(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is SHEHCPQPSYAWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-10-17-13(15(20)19-11-4-6-24(21,22)9-11)7-14(18-10)16-8-12-3-2-5-23-12/h7,11-12H,2-6,8-9H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109365708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).