4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C23H25N5O2S — CID 135509363

IUPAC4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C23H25N5O2S/c24-19-15-20(29)26-23(25-19)31-16-21(30)27-11-13-28(14-12-27)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15,22H,11-14,16H2,(H3,24,25,26,29)
InChIKeyBJAZILBDNLSRSK-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.38
Rot. Bonds6

About 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135509363) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135509363
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C23H25N5O2S/c24-19-15-20(29)26-23(25-19)31-16-21(30)27-11-13-28(14-12-27)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15,22H,11-14,16H2,(H3,24,25,26,29)
InChIKeyBJAZILBDNLSRSK-UHFFFAOYSA-N
XLogP2.38
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135509363) is 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1.
What is the InChIKey of 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BJAZILBDNLSRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c24-19-15-20(29)26-23(25-19)31-16-21(30)27-11-13-28(14-12-27)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15,22H,11-14,16H2,(H3,24,25,26,29).
What are the key properties of 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 435.55 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135509363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).