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

C17H26ClN5O2S — CID 3663612

IUPAC2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CC)C(C)C2)n1
InChIInChI=1S/C17H26ClN5O2S/c1-4-6-19-15(24)11-26-17-20-13(18)9-14(21-17)22-7-8-23(12(3)10-22)16(25)5-2/h9,12H,4-8,10-11H2,1-3H3,(H,19,24)
InChIKeyYMSHBGNIIUQLEC-UHFFFAOYSA-N
MW399.95 g/mol
LogP2.20
Rot. Bonds7

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

2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide (PubChem CID 3663612) has the molecular formula C17H26ClN5O2S and a molecular weight of 399.95 g/mol. Its IUPAC name is 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
PubChem CID3663612
Molecular FormulaC17H26ClN5O2S
Molecular Weight399.95 g/mol
Exact Mass399.15
IUPAC Name2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CC)C(C)C2)n1
InChIInChI=1S/C17H26ClN5O2S/c1-4-6-19-15(24)11-26-17-20-13(18)9-14(21-17)22-7-8-23(12(3)10-22)16(25)5-2/h9,12H,4-8,10-11H2,1-3H3,(H,19,24)
InChIKeyYMSHBGNIIUQLEC-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide with MolForge

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Related Compounds

4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 1052844
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3970028
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
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-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide (CID 3663612) is 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CC)C(C)C2)n1.
What is the InChIKey of 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The InChIKey is YMSHBGNIIUQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O2S/c1-4-6-19-15(24)11-26-17-20-13(18)9-14(21-17)22-7-8-23(12(3)10-22)16(25)5-2/h9,12H,4-8,10-11H2,1-3H3,(H,19,24).
What are the key properties of 2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide has a molecular weight of 399.95 g/mol, XLogP of 2.20, 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-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 3663612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).