N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C24H33ClN6O2S — CID 42761619

IUPACN-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)CC1C
InChIInChI=1S/C24H33ClN6O2S/c1-5-6-9-26-24(33)31-11-10-30(14-18(31)4)21-13-20(25)28-23(29-21)34-15-22(32)27-19-8-7-16(2)17(3)12-19/h7-8,12-13,18H,5-6,9-11,14-15H2,1-4H3,(H,26,33)(H,27,32)
InChIKeyJZRKCGFNSNZCEF-UHFFFAOYSA-N
MW505.09 g/mol
LogP4.50
Rot. Bonds8

About N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 42761619) has the molecular formula C24H33ClN6O2S and a molecular weight of 505.09 g/mol. Its IUPAC name is N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID42761619
Molecular FormulaC24H33ClN6O2S
Molecular Weight505.09 g/mol
Exact Mass504.21
IUPAC NameN-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)CC1C
InChIInChI=1S/C24H33ClN6O2S/c1-5-6-9-26-24(33)31-11-10-30(14-18(31)4)21-13-20(25)28-23(29-21)34-15-22(32)27-19-8-7-16(2)17(3)12-19/h7-8,12-13,18H,5-6,9-11,14-15H2,1-4H3,(H,26,33)(H,27,32)
InChIKeyJZRKCGFNSNZCEF-UHFFFAOYSA-N
XLogP4.50
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.09
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 42761619) is N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)CC1C.
What is the InChIKey of N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is JZRKCGFNSNZCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O2S/c1-5-6-9-26-24(33)31-11-10-30(14-18(31)4)21-13-20(25)28-23(29-21)34-15-22(32)27-19-8-7-16(2)17(3)12-19/h7-8,12-13,18H,5-6,9-11,14-15H2,1-4H3,(H,26,33)(H,27,32).
What are the key properties of N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 505.09 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42761619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).