6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one

C16H17N3OS — CID 66744214

IUPAC6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)Nc2cc(-c3ccncc3)sc21
InChIInChI=1S/C16H17N3OS/c20-15-14-12(18-16(19-15)6-2-1-3-7-16)10-13(21-14)11-4-8-17-9-5-11/h4-5,8-10,18H,1-3,6-7H2,(H,19,20)
InChIKeyKRPHFYXXDKDNKY-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.63
Rot. Bonds1

About 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one

6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one (PubChem CID 66744214) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one
PubChem CID66744214
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)Nc2cc(-c3ccncc3)sc21
InChIInChI=1S/C16H17N3OS/c20-15-14-12(18-16(19-15)6-2-1-3-7-16)10-13(21-14)11-4-8-17-9-5-11/h4-5,8-10,18H,1-3,6-7H2,(H,19,20)
InChIKeyKRPHFYXXDKDNKY-UHFFFAOYSA-N
XLogP3.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
The IUPAC name of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one (CID 66744214) is 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one is O=C1NC2(CCCCC2)Nc2cc(-c3ccncc3)sc21.
What is the InChIKey of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
The InChIKey is KRPHFYXXDKDNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-15-14-12(18-16(19-15)6-2-1-3-7-16)10-13(21-14)11-4-8-17-9-5-11/h4-5,8-10,18H,1-3,6-7H2,(H,19,20).
What are the key properties of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one has a molecular weight of 299.40 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 66744214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).