1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one

C22H27N5O3S — CID 58154230

IUPAC1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one
SMILESCc1ccc(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2=O)cc1
InChIInChI=1S/C22H27N5O3S/c1-15-2-4-17(5-3-15)27-10-9-26(14-19(27)28)22-24-18-8-13-31(29)20(18)21(25-22)23-16-6-11-30-12-7-16/h2-5,16H,6-14H2,1H3,(H,23,24,25)
InChIKeyBAJIMAVADZECDT-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.89
Rot. Bonds4

About 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one

1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one (PubChem CID 58154230) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one
PubChem CID58154230
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one
SMILESCc1ccc(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2=O)cc1
InChIInChI=1S/C22H27N5O3S/c1-15-2-4-17(5-3-15)27-10-9-26(14-19(27)28)22-24-18-8-13-31(29)20(18)21(25-22)23-16-6-11-30-12-7-16/h2-5,16H,6-14H2,1H3,(H,23,24,25)
InChIKeyBAJIMAVADZECDT-UHFFFAOYSA-N
XLogP1.89
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one (CID 58154230) is 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one is Cc1ccc(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one?
The InChIKey is BAJIMAVADZECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15-2-4-17(5-3-15)27-10-9-26(14-19(27)28)22-24-18-8-13-31(29)20(18)21(25-22)23-16-6-11-30-12-7-16/h2-5,16H,6-14H2,1H3,(H,23,24,25).
What are the key properties of 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one?
1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one has a molecular weight of 441.56 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 58154230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).