6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one

C15H18N4OS — CID 66743431

IUPAC6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one
SMILESCc1[nH]ncc1-c1cc2c(s1)C(=O)NC1(CCCCC1)N2
InChIInChI=1S/C15H18N4OS/c1-9-10(8-16-19-9)12-7-11-13(21-12)14(20)18-15(17-11)5-3-2-4-6-15/h7-8,17H,2-6H2,1H3,(H,16,19)(H,18,20)
InChIKeyCELVWXWADDJEMH-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.26
Rot. Bonds1

About 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one

6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one (PubChem CID 66743431) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one
PubChem CID66743431
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one
SMILESCc1[nH]ncc1-c1cc2c(s1)C(=O)NC1(CCCCC1)N2
InChIInChI=1S/C15H18N4OS/c1-9-10(8-16-19-9)12-7-11-13(21-12)14(20)18-15(17-11)5-3-2-4-6-15/h7-8,17H,2-6H2,1H3,(H,16,19)(H,18,20)
InChIKeyCELVWXWADDJEMH-UHFFFAOYSA-N
XLogP3.26
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one (CID 66743431) is 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one is Cc1[nH]ncc1-c1cc2c(s1)C(=O)NC1(CCCCC1)N2.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
The InChIKey is CELVWXWADDJEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-9-10(8-16-19-9)12-7-11-13(21-12)14(20)18-15(17-11)5-3-2-4-6-15/h7-8,17H,2-6H2,1H3,(H,16,19)(H,18,20).
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one?
6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one has a molecular weight of 302.40 g/mol, XLogP of 3.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 66743431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).