(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

C14H20N4O3S — CID 97403868

IUPAC(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCN(C)C(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@H]12
InChIInChI=1S/C14H20N4O3S/c1-17(2)13(19)10-4-7-22(20,21)12-9-18(8-11(10)12)14-15-5-3-6-16-14/h3,5-6,10-12H,4,7-9H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyKHJTULWRVHULDE-QJPTWQEYSA-N
MW324.41 g/mol
LogP-0.20
Rot. Bonds2

About (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 97403868) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID97403868
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCN(C)C(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@H]12
InChIInChI=1S/C14H20N4O3S/c1-17(2)13(19)10-4-7-22(20,21)12-9-18(8-11(10)12)14-15-5-3-6-16-14/h3,5-6,10-12H,4,7-9H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyKHJTULWRVHULDE-QJPTWQEYSA-N
XLogP-0.20
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide with MolForge

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Related Compounds

(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378859
(4S,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403869
(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403877
(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403880
[(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
CID 97403895
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512436
(4S,4aS,7aS)-1,1-dioxo-N-propan-2-yl-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512457
(4S,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512459
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512460
(4S,4aS,7aS)-N-(2-methylpropyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512479
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512481
2-(4-{1-[3-(Methylthio)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine
CID 45235057

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 97403868) is (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is CN(C)C(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@H]12.
What is the InChIKey of (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The InChIKey is KHJTULWRVHULDE-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-17(2)13(19)10-4-7-22(20,21)12-9-18(8-11(10)12)14-15-5-3-6-16-14/h3,5-6,10-12H,4,7-9H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide has a molecular weight of 324.41 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 97403868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).