4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one

C12H13N3OS — CID 137016221

IUPAC4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cc3c(s2)CCC3)nc[nH]1
InChIInChI=1S/C12H13N3OS/c16-12-5-11(14-7-15-12)13-6-9-4-8-2-1-3-10(8)17-9/h4-5,7H,1-3,6H2,(H2,13,14,15,16)
InChIKeyTVRVGCSGBQHNAQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.93
Rot. Bonds3

About 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one

4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 137016221) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID137016221
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cc3c(s2)CCC3)nc[nH]1
InChIInChI=1S/C12H13N3OS/c16-12-5-11(14-7-15-12)13-6-9-4-8-2-1-3-10(8)17-9/h4-5,7H,1-3,6H2,(H2,13,14,15,16)
InChIKeyTVRVGCSGBQHNAQ-UHFFFAOYSA-N
XLogP1.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine
CID 106194029
5-tert-butyl-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyridin-2-amine
CID 107874546
6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
CID 61208376
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpyrimidin-4-amine
CID 55112619
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-methylpyridin-2-amine
CID 61208380
4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one
CID 136743847
4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one
CID 137272886
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-fluoropyridin-4-amine
CID 106194051
6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106194072
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
CID 136976924
6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106194064
2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 106194077

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one (CID 137016221) is 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one is O=c1cc(NCc2cc3c(s2)CCC3)nc[nH]1.
What is the InChIKey of 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is TVRVGCSGBQHNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-12-5-11(14-7-15-12)13-6-9-4-8-2-1-3-10(8)17-9/h4-5,7H,1-3,6H2,(H2,13,14,15,16).
What are the key properties of 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one?
4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 247.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137016221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).