4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

C24H33ClN6O2S — CID 42761663

IUPAC4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3cccc(C)c3)C(C)C2)n1
InChIInChI=1S/C24H33ClN6O2S/c1-4-5-6-10-26-22(32)16-34-23-28-20(25)14-21(29-23)30-11-12-31(18(3)15-30)24(33)27-19-9-7-8-17(2)13-19/h7-9,13-14,18H,4-6,10-12,15-16H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyKFWMAJNDLFRLPG-UHFFFAOYSA-N
MW505.09 g/mol
LogP4.58
Rot. Bonds9

About 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42761663) has the molecular formula C24H33ClN6O2S and a molecular weight of 505.09 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42761663
Molecular FormulaC24H33ClN6O2S
Molecular Weight505.09 g/mol
Exact Mass504.21
IUPAC Name4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3cccc(C)c3)C(C)C2)n1
InChIInChI=1S/C24H33ClN6O2S/c1-4-5-6-10-26-22(32)16-34-23-28-20(25)14-21(29-23)30-11-12-31(18(3)15-30)24(33)27-19-9-7-8-17(2)13-19/h7-9,13-14,18H,4-6,10-12,15-16H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyKFWMAJNDLFRLPG-UHFFFAOYSA-N
XLogP4.58
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.09
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761661
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761639
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42761619
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761592
(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 93101043

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42761663) is 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is CCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3cccc(C)c3)C(C)C2)n1.
What is the InChIKey of 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is KFWMAJNDLFRLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O2S/c1-4-5-6-10-26-22(32)16-34-23-28-20(25)14-21(29-23)30-11-12-31(18(3)15-30)24(33)27-19-9-7-8-17(2)13-19/h7-9,13-14,18H,4-6,10-12,15-16H2,1-3H3,(H,26,32)(H,27,33).
What are the key properties of 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 505.09 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42761663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).