N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide

C24H27N5O3S — CID 66973732

IUPACN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide
SMILESCOc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H27N5O3S/c1-28-12-14-29(15-13-28)24-26-22(31-2)20(23(27-24)32-3)33-19-11-7-10-18(16-19)25-21(30)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3,(H,25,30)
InChIKeyCDXYHUHWVCCDFY-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.65
Rot. Bonds7

About N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide

N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide (PubChem CID 66973732) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide
PubChem CID66973732
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC NameN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide
SMILESCOc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H27N5O3S/c1-28-12-14-29(15-13-28)24-26-22(31-2)20(23(27-24)32-3)33-19-11-7-10-18(16-19)25-21(30)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3,(H,25,30)
InChIKeyCDXYHUHWVCCDFY-UHFFFAOYSA-N
XLogP3.65
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-aminophenyl)-4-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]benzamide
CID 20786069
N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide
CID 66973870
N-[3-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]sulfanyl]phenyl]benzamide
CID 68380539
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]prop-2-enamide
CID 68381094
N-[3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylphenyl]prop-2-enamide
CID 76322052
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide
CID 66973681
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
CID 66973860
2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
CID 66973914
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 68381161
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]-2-methylprop-2-enamide
CID 76322053
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-3-enamide
CID 76329247
N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide
CID 3599037

Frequently Asked Questions

What is the IUPAC name of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide?
The IUPAC name of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide (CID 66973732) is N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide?
The canonical SMILES for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide is COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide?
The InChIKey is CDXYHUHWVCCDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-28-12-14-29(15-13-28)24-26-22(31-2)20(23(27-24)32-3)33-19-11-7-10-18(16-19)25-21(30)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3,(H,25,30).
What are the key properties of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide?
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 66973732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).