N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide

C17H21N5OS — CID 122299186

IUPACN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1
InChIInChI=1S/C17H21N5OS/c1-21-7-9-22(10-8-21)17-18-11-14(12-19-17)20-16(23)13-3-5-15(24-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,20,23)
InChIKeyRSMXFMAGUSYUJJ-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.20
Rot. Bonds4

About N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide

N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide (PubChem CID 122299186) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide
PubChem CID122299186
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1
InChIInChI=1S/C17H21N5OS/c1-21-7-9-22(10-8-21)17-18-11-14(12-19-17)20-16(23)13-3-5-15(24-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,20,23)
InChIKeyRSMXFMAGUSYUJJ-UHFFFAOYSA-N
XLogP2.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide (CID 122299186) is N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide?
The InChIKey is RSMXFMAGUSYUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-21-7-9-22(10-8-21)17-18-11-14(12-19-17)20-16(23)13-3-5-15(24-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide?
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide has a molecular weight of 343.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 122299186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).