2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C26H28ClN5O3S — CID 3877043

IUPAC2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)Nc4ccc(C)cc4)n3)CC2C)cc1
InChIInChI=1S/C26H28ClN5O3S/c1-17-4-8-20(9-5-17)28-24(33)16-36-26-29-22(27)14-23(30-26)31-12-13-32(18(2)15-31)25(34)19-6-10-21(35-3)11-7-19/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,28,33)
InChIKeyZYUYBKAIFBYBGP-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.53
Rot. Bonds7

About 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 3877043) has the molecular formula C26H28ClN5O3S and a molecular weight of 526.06 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID3877043
Molecular FormulaC26H28ClN5O3S
Molecular Weight526.06 g/mol
Exact Mass525.16
IUPAC Name2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)Nc4ccc(C)cc4)n3)CC2C)cc1
InChIInChI=1S/C26H28ClN5O3S/c1-17-4-8-20(9-5-17)28-24(33)16-36-26-29-22(27)14-23(30-26)31-12-13-32(18(2)15-31)25(34)19-6-10-21(35-3)11-7-19/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,28,33)
InChIKeyZYUYBKAIFBYBGP-UHFFFAOYSA-N
XLogP4.53
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 3877043) is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is COc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)Nc4ccc(C)cc4)n3)CC2C)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is ZYUYBKAIFBYBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S/c1-17-4-8-20(9-5-17)28-24(33)16-36-26-29-22(27)14-23(30-26)31-12-13-32(18(2)15-31)25(34)19-6-10-21(35-3)11-7-19/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,28,33).
What are the key properties of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 526.06 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3877043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).