4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide

C21H35ClN6O2S — CID 5181588

IUPAC4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
SMILESCCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)NCCC)C(C)C2)n1
InChIInChI=1S/C21H35ClN6O2S/c1-4-6-7-8-10-23-19(29)15-31-20-25-17(22)13-18(26-20)27-11-12-28(16(3)14-27)21(30)24-9-5-2/h13,16H,4-12,14-15H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyBIFKITHBERHNOB-UHFFFAOYSA-N
MW471.07 g/mol
LogP3.55
Rot. Bonds11

About 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide

4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide (PubChem CID 5181588) has the molecular formula C21H35ClN6O2S and a molecular weight of 471.07 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
PubChem CID5181588
Molecular FormulaC21H35ClN6O2S
Molecular Weight471.07 g/mol
Exact Mass470.22
IUPAC Name4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
SMILESCCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)NCCC)C(C)C2)n1
InChIInChI=1S/C21H35ClN6O2S/c1-4-6-7-8-10-23-19(29)15-31-20-25-17(22)13-18(26-20)27-11-12-28(16(3)14-27)21(30)24-9-5-2/h13,16H,4-12,14-15H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyBIFKITHBERHNOB-UHFFFAOYSA-N
XLogP3.55
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 53.55
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

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 857392
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 3173019
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16305279
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 652687
N,N-Diethyl-2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetamide
CID 470480
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 6476879
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-(1-piperidyl)but-2-en-1-one
CID 6476880
1-[4-[6-Chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 132207131
N-cyclohexyl-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide
CID 799437
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 3400239
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 3443590
4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 3452766

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide (CID 5181588) is 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide is CCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)NCCC)C(C)C2)n1.
What is the InChIKey of 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
The InChIKey is BIFKITHBERHNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN6O2S/c1-4-6-7-8-10-23-19(29)15-31-20-25-17(22)13-18(26-20)27-11-12-28(16(3)14-27)21(30)24-9-5-2/h13,16H,4-12,14-15H2,1-3H3,(H,23,29)(H,24,30).
What are the key properties of 4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide has a molecular weight of 471.07 g/mol, XLogP of 3.55, 11 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-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 5181588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).