2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid

C16H23ClN4O3S — CID 1067567

IUPAC2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
SMILESCC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)C[C@@H]1C
InChIInChI=1S/C16H23ClN4O3S/c1-10(2)6-14(22)21-5-4-20(8-11(21)3)13-7-12(17)18-16(19-13)25-9-15(23)24/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,24)/t11-/m0/s1
InChIKeyDTVSLSDOHPBCRW-NSHDSACASA-N
MW386.91 g/mol
LogP2.39
Rot. Bonds6

About 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 1067567) has the molecular formula C16H23ClN4O3S and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID1067567
Molecular FormulaC16H23ClN4O3S
Molecular Weight386.91 g/mol
Exact Mass386.12
IUPAC Name2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
SMILESCC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)C[C@@H]1C
InChIInChI=1S/C16H23ClN4O3S/c1-10(2)6-14(22)21-5-4-20(8-11(21)3)13-7-12(17)18-16(19-13)25-9-15(23)24/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,24)/t11-/m0/s1
InChIKeyDTVSLSDOHPBCRW-NSHDSACASA-N
XLogP2.39
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067513
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5233996
2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067529
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 3892046
1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 3881826
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 3889884
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 3586441

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid (CID 1067567) is 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid is CC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)C[C@@H]1C.
What is the InChIKey of 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is DTVSLSDOHPBCRW-NSHDSACASA-N. The full InChI is InChI=1S/C16H23ClN4O3S/c1-10(2)6-14(22)21-5-4-20(8-11(21)3)13-7-12(17)18-16(19-13)25-9-15(23)24/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,24)/t11-/m0/s1.
What are the key properties of 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 386.91 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1067567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).