5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one

C18H18N4O2S — CID 4991094

IUPAC5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C18H18N4O2S/c1-12-14-16(23)19-11-20-17(14)25-15(12)18(24)22-9-7-21(8-10-22)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,20,23)
InChIKeyULPISKXNTGOLAY-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.26
Rot. Bonds2

About 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4991094) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4991094
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C18H18N4O2S/c1-12-14-16(23)19-11-20-17(14)25-15(12)18(24)22-9-7-21(8-10-22)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,20,23)
InChIKeyULPISKXNTGOLAY-UHFFFAOYSA-N
XLogP2.26
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133115618
[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269
6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52900694
6-[4-(4-ethylpiperazine-1-carbonyl)piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46360561
N,N-diethyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 22330668
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51229450
[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3494830
N-cyclopentyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]propanamide
CID 25117403
5-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 119068298
N-(4-ethoxyphenyl)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxamide
CID 46360558

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 4991094) is 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc[nH]c(=O)c12.
What is the InChIKey of 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ULPISKXNTGOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-14-16(23)19-11-20-17(14)25-15(12)18(24)22-9-7-21(8-10-22)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,20,23).
What are the key properties of 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4991094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).