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

C16H22N4O3S — CID 124781378

IUPAC(4R,4aR,7aR)-N-(cyclopropylmethyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCS(=O)(=O)[C@H]2CN(c3ncccn3)C[C@@H]12
InChIInChI=1S/C16H22N4O3S/c21-15(19-8-11-2-3-11)12-4-7-24(22,23)14-10-20(9-13(12)14)16-17-5-1-6-18-16/h1,5-6,11-14H,2-4,7-10H2,(H,19,21)/t12-,13+,14+/m1/s1
InChIKeyGDWRLQKQNMIJEG-RDBSUJKOSA-N
MW350.44 g/mol
LogP0.24
Rot. Bonds4

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

(4R,4aR,7aR)-N-(cyclopropylmethyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 124781378) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4R,4aR,7aR)-N-(cyclopropylmethyl)-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(4R,4aR,7aR)-N-(cyclopropylmethyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID124781378
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(4R,4aR,7aR)-N-(cyclopropylmethyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCS(=O)(=O)[C@H]2CN(c3ncccn3)C[C@@H]12
InChIInChI=1S/C16H22N4O3S/c21-15(19-8-11-2-3-11)12-4-7-24(22,23)14-10-20(9-13(12)14)16-17-5-1-6-18-16/h1,5-6,11-14H,2-4,7-10H2,(H,19,21)/t12-,13+,14+/m1/s1
InChIKeyGDWRLQKQNMIJEG-RDBSUJKOSA-N
XLogP0.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,7aR)-N-(cyclopropylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-N-(cyclopropylmethyl)-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 (4R,4aR,7aR)-N-(cyclopropylmethyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 124781378) is (4R,4aR,7aR)-N-(cyclopropylmethyl)-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 (4R,4aR,7aR)-N-(cyclopropylmethyl)-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 (4R,4aR,7aR)-N-(cyclopropylmethyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is O=C(NCC1CC1)[C@@H]1CCS(=O)(=O)[C@H]2CN(c3ncccn3)C[C@@H]12.
What is the InChIKey of (4R,4aR,7aR)-N-(cyclopropylmethyl)-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 GDWRLQKQNMIJEG-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H22N4O3S/c21-15(19-8-11-2-3-11)12-4-7-24(22,23)14-10-20(9-13(12)14)16-17-5-1-6-18-16/h1,5-6,11-14H,2-4,7-10H2,(H,19,21)/t12-,13+,14+/m1/s1.
What are the key properties of (4R,4aR,7aR)-N-(cyclopropylmethyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4R,4aR,7aR)-N-(cyclopropylmethyl)-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 350.44 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-N-(cyclopropylmethyl)-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 124781378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).