N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide

C25H27N5O4S — CID 18572164

IUPACN-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c2=O)c1
InChIInChI=1S/C25H27N5O4S/c1-28-24(33)21(23(32)27-18-7-6-10-20(15-18)34-2)16-26-25(28)35-17-22(31)30-13-11-29(12-14-30)19-8-4-3-5-9-19/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,32)
InChIKeyFLHYBCDNZRAGGD-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.48
Rot. Bonds7

About N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide

N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 18572164) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID18572164
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c2=O)c1
InChIInChI=1S/C25H27N5O4S/c1-28-24(33)21(23(32)27-18-7-6-10-20(15-18)34-2)16-26-25(28)35-17-22(31)30-13-11-29(12-14-30)19-8-4-3-5-9-19/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,32)
InChIKeyFLHYBCDNZRAGGD-UHFFFAOYSA-N
XLogP2.48
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18569104
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
N-(3-methoxyphenyl)-5-(4-phenylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109285572
N-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenylpiperazine-1-carboxamide
CID 53370700
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
CID 18572141
[6-(3-methoxyanilino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109159643
2-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 66504041
11-benzyl-N-(3-methoxyphenyl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053652
2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122299391
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide (CID 18572164) is N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide is COc1cccc(NC(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is FLHYBCDNZRAGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-28-24(33)21(23(32)27-18-7-6-10-20(15-18)34-2)16-26-25(28)35-17-22(31)30-13-11-29(12-14-30)19-8-4-3-5-9-19/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,32).
What are the key properties of N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide?
N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).