2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide

C21H25ClFN5O2S — CID 3970028

IUPAC2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3F)C(C)C2)n1
InChIInChI=1S/C21H25ClFN5O2S/c1-3-8-24-19(29)13-31-21-25-17(22)11-18(26-21)27-9-10-28(14(2)12-27)20(30)15-6-4-5-7-16(15)23/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,24,29)
InChIKeyWLDQCSSXCOFFIP-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.24
Rot. Bonds7

About 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide

2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide (PubChem CID 3970028) has the molecular formula C21H25ClFN5O2S and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide
PubChem CID3970028
Molecular FormulaC21H25ClFN5O2S
Molecular Weight465.98 g/mol
Exact Mass465.14
IUPAC Name2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3F)C(C)C2)n1
InChIInChI=1S/C21H25ClFN5O2S/c1-3-8-24-19(29)13-31-21-25-17(22)11-18(26-21)27-9-10-28(14(2)12-27)20(30)15-6-4-5-7-16(15)23/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,24,29)
InChIKeyWLDQCSSXCOFFIP-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3345604
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 3643337
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 4297192
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 4242474
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide (CID 3970028) is 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3F)C(C)C2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The InChIKey is WLDQCSSXCOFFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2S/c1-3-8-24-19(29)13-31-21-25-17(22)11-18(26-21)27-9-10-28(14(2)12-27)20(30)15-6-4-5-7-16(15)23/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,24,29).
What are the key properties of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide?
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide has a molecular weight of 465.98 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 3970028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).