2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide

C19H28ClN5O2S — CID 5038228

IUPAC2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C19H28ClN5O2S/c1-12-10-24(7-8-25(12)17(27)19(2,3)4)15-9-14(20)22-18(23-15)28-11-16(26)21-13-5-6-13/h9,12-13H,5-8,10-11H2,1-4H3,(H,21,26)
InChIKeyCZZZZVNMPYMCRT-UHFFFAOYSA-N
MW425.99 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide

2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide (PubChem CID 5038228) has the molecular formula C19H28ClN5O2S and a molecular weight of 425.99 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
PubChem CID5038228
Molecular FormulaC19H28ClN5O2S
Molecular Weight425.99 g/mol
Exact Mass425.17
IUPAC Name2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C19H28ClN5O2S/c1-12-10-24(7-8-25(12)17(27)19(2,3)4)15-9-14(20)22-18(23-15)28-11-16(26)21-13-5-6-13/h9,12-13H,5-8,10-11H2,1-4H3,(H,21,26)
InChIKeyCZZZZVNMPYMCRT-UHFFFAOYSA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide (CID 5038228) is 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CCN1C(=O)C(C)(C)C.
What is the InChIKey of 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The InChIKey is CZZZZVNMPYMCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O2S/c1-12-10-24(7-8-25(12)17(27)19(2,3)4)15-9-14(20)22-18(23-15)28-11-16(26)21-13-5-6-13/h9,12-13H,5-8,10-11H2,1-4H3,(H,21,26).
What are the key properties of 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide has a molecular weight of 425.99 g/mol, XLogP of 2.58, 5 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-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide is sourced from PubChem (CID 5038228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).