4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one

C14H16N4O2S — CID 136673401

IUPAC4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESCN1C[C@H](c2cc(=O)[nH]c(NCc3cccs3)n2)CC1=O
InChIInChI=1S/C14H16N4O2S/c1-18-8-9(5-13(18)20)11-6-12(19)17-14(16-11)15-7-10-3-2-4-21-10/h2-4,6,9H,5,7-8H2,1H3,(H2,15,16,17,19)/t9-/m1/s1
InChIKeyVHTQSSCROXMLSG-SECBINFHSA-N
MW304.38 g/mol
LogP1.39
Rot. Bonds4

About 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one

4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136673401) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136673401
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESCN1C[C@H](c2cc(=O)[nH]c(NCc3cccs3)n2)CC1=O
InChIInChI=1S/C14H16N4O2S/c1-18-8-9(5-13(18)20)11-6-12(19)17-14(16-11)15-7-10-3-2-4-21-10/h2-4,6,9H,5,7-8H2,1H3,(H2,15,16,17,19)/t9-/m1/s1
InChIKeyVHTQSSCROXMLSG-SECBINFHSA-N
XLogP1.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one (CID 136673401) is 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one is CN1C[C@H](c2cc(=O)[nH]c(NCc3cccs3)n2)CC1=O.
What is the InChIKey of 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is VHTQSSCROXMLSG-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-18-8-9(5-13(18)20)11-6-12(19)17-14(16-11)15-7-10-3-2-4-21-10/h2-4,6,9H,5,7-8H2,1H3,(H2,15,16,17,19)/t9-/m1/s1.
What are the key properties of 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 304.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136673401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).