(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C14H15N5OS — CID 97376748

IUPAC(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H15N5OS/c20-14-12-7-18(8-13-17-1-2-21-13)5-10(12)6-19(14)11-3-15-9-16-4-11/h1-4,9-10,12H,5-8H2/t10-,12-/m0/s1
InChIKeyYUQHZYFYWLUGOV-JQWIXIFHSA-N
MW301.38 g/mol
LogP1.03
Rot. Bonds3

About (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376748) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376748
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H15N5OS/c20-14-12-7-18(8-13-17-1-2-21-13)5-10(12)6-19(14)11-3-15-9-16-4-11/h1-4,9-10,12H,5-8H2/t10-,12-/m0/s1
InChIKeyYUQHZYFYWLUGOV-JQWIXIFHSA-N
XLogP1.03
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376748) is (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1cncnc1.
What is the InChIKey of (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is YUQHZYFYWLUGOV-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H15N5OS/c20-14-12-7-18(8-13-17-1-2-21-13)5-10(12)6-19(14)11-3-15-9-16-4-11/h1-4,9-10,12H,5-8H2/t10-,12-/m0/s1.
What are the key properties of (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 301.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).