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

C20H27N5O3S — CID 66973860

IUPACN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1
InChIInChI=1S/C20H27N5O3S/c1-5-16(26)21-14-7-6-8-15(13-14)29-17-18(27-3)22-20(23-19(17)28-4)25-11-9-24(2)10-12-25/h6-8,13H,5,9-12H2,1-4H3,(H,21,26)
InChIKeyJNOUNOLKLRCSDV-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.75
Rot. Bonds7

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

N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide (PubChem CID 66973860) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
PubChem CID66973860
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1
InChIInChI=1S/C20H27N5O3S/c1-5-16(26)21-14-7-6-8-15(13-14)29-17-18(27-3)22-20(23-19(17)28-4)25-11-9-24(2)10-12-25/h6-8,13H,5,9-12H2,1-4H3,(H,21,26)
InChIKeyJNOUNOLKLRCSDV-UHFFFAOYSA-N
XLogP2.75
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4,6-dimethoxy-2-pyrimidinyl)-2-[4-(4-fluorophenyl)-1-piperazinyl]acetamide
CID 1939573
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide
CID 66973732
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
2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
CID 66973914
2-amino-N-[3-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
CID 68381061
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
2,4-Pyrimidinediamine, N(sup 4)-(2-(dimethylamino)ethyl)-6-methoxy-N(sup 2)-methyl-5-(methylthio)-N(sup 2)-phenyl-, monohydrobromide
CID 3043384
N-[3-amino-5-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]sulfanyl]phenyl]propanamide
CID 76318376
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-3-enamide
CID 76329247

Frequently Asked Questions

What is the IUPAC name of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide (CID 66973860) is N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1.
What is the InChIKey of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
The InChIKey is JNOUNOLKLRCSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-5-16(26)21-14-7-6-8-15(13-14)29-17-18(27-3)22-20(23-19(17)28-4)25-11-9-24(2)10-12-25/h6-8,13H,5,9-12H2,1-4H3,(H,21,26).
What are the key properties of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide has a molecular weight of 417.54 g/mol, XLogP of 2.75, 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]propanamide is sourced from PubChem (CID 66973860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).