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

C21H25Cl3N6O3S — CID 42761592

IUPAC4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCOCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C2)n1
InChIInChI=1S/C21H25Cl3N6O3S/c1-13-11-29(6-7-30(13)21(32)26-14-3-4-15(22)16(23)9-14)18-10-17(24)27-20(28-18)34-12-19(31)25-5-8-33-2/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyVXWNFPHPGVRROV-UHFFFAOYSA-N
MW547.90 g/mol
LogP4.03
Rot. Bonds8

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

4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 42761592) has the molecular formula C21H25Cl3N6O3S and a molecular weight of 547.90 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID42761592
Molecular FormulaC21H25Cl3N6O3S
Molecular Weight547.90 g/mol
Exact Mass546.08
IUPAC Name4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCOCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C2)n1
InChIInChI=1S/C21H25Cl3N6O3S/c1-13-11-29(6-7-30(13)21(32)26-14-3-4-15(22)16(23)9-14)18-10-17(24)27-20(28-18)34-12-19(31)25-5-8-33-2/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyVXWNFPHPGVRROV-UHFFFAOYSA-N
XLogP4.03
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.90
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400274
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400270
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 7249190
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-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
(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
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-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761661

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide (CID 42761592) is 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide is COCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C2)n1.
What is the InChIKey of 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is VXWNFPHPGVRROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N6O3S/c1-13-11-29(6-7-30(13)21(32)26-14-3-4-15(22)16(23)9-14)18-10-17(24)27-20(28-18)34-12-19(31)25-5-8-33-2/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 547.90 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42761592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).