4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

C20H27N7OS — CID 1484549

IUPAC4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCSc1nc(N2CCN(C(N)=O)CC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H27N7OS/c1-29-20-22-17(15-18(23-20)26-11-13-27(14-12-26)19(21)28)25-9-7-24(8-10-25)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H2,21,28)
InChIKeyHQLXEOKDCKPVFF-UHFFFAOYSA-N
MW413.55 g/mol
LogP1.73
Rot. Bonds4

About 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 1484549) has the molecular formula C20H27N7OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID1484549
Molecular FormulaC20H27N7OS
Molecular Weight413.55 g/mol
Exact Mass413.20
IUPAC Name4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCSc1nc(N2CCN(C(N)=O)CC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H27N7OS/c1-29-20-22-17(15-18(23-20)26-11-13-27(14-12-26)19(21)28)25-9-7-24(8-10-25)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H2,21,28)
InChIKeyHQLXEOKDCKPVFF-UHFFFAOYSA-N
XLogP1.73
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 1484549) is 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is CSc1nc(N2CCN(C(N)=O)CC2)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is HQLXEOKDCKPVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS/c1-29-20-22-17(15-18(23-20)26-11-13-27(14-12-26)19(21)28)25-9-7-24(8-10-25)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H2,21,28).
What are the key properties of 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 1484549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).