1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone

C27H33ClN6O4S — CID 5163813

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone (PubChem CID 5163813) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
• PubChem CID: 5163813
• Molecular Formula: C27H33ClN6O4S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.20
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)CCN1C(=O)C1CC1
• InChI: InChI=1S/C27H33ClN6O4S/c1-18-14-33(10-11-34(18)26(36)20-3-4-20)24-13-23(28)29-27(30-24)39-16-25(35)32-8-6-31(7-9-32)15-19-2-5-21-22(12-19)38-17-37-21/h2,5,12-13,18,20H,3-4,6-11,14-17H2,1H3
• InChIKey: YSKFAYNTAPVTGT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 91.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone (CID 5163813) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)CCN1C(=O)C1CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

The InChIKey is YSKFAYNTAPVTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-18-14-33(10-11-34(18)26(36)20-3-4-20)24-13-23(28)29-27(30-24)39-16-25(35)32-8-6-31(7-9-32)15-19-2-5-21-22(12-19)38-17-37-21/h2,5,12-13,18,20H,3-4,6-11,14-17H2,1H3.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone has a molecular weight of 573.12 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 5163813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).