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

C22H36ClN5O2S — CID 3522322

IUPAC2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C(C)(C)C)C(C)C2)n1
InChIInChI=1S/C22H36ClN5O2S/c1-7-9-26(10-8-2)19(29)15-31-21-24-17(23)13-18(25-21)27-11-12-28(16(3)14-27)20(30)22(4,5)6/h13,16H,7-12,14-15H2,1-6H3
InChIKeyBJCBCJWHOFKWBT-UHFFFAOYSA-N
MW470.08 g/mol
LogP3.95
Rot. Bonds8

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

2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide (PubChem CID 3522322) has the molecular formula C22H36ClN5O2S and a molecular weight of 470.08 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
PubChem CID3522322
Molecular FormulaC22H36ClN5O2S
Molecular Weight470.08 g/mol
Exact Mass469.23
IUPAC Name2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C(C)(C)C)C(C)C2)n1
InChIInChI=1S/C22H36ClN5O2S/c1-7-9-26(10-8-2)19(29)15-31-21-24-17(23)13-18(25-21)27-11-12-28(16(3)14-27)20(30)22(4,5)6/h13,16H,7-12,14-15H2,1-6H3
InChIKeyBJCBCJWHOFKWBT-UHFFFAOYSA-N
XLogP3.95
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.08
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067513
2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 5038228
2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42764662
(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 93101043
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3681919
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753

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,N-dipropylacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide (CID 3522322) is 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide is CCCN(CCC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C(C)(C)C)C(C)C2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide?
The InChIKey is BJCBCJWHOFKWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O2S/c1-7-9-26(10-8-2)19(29)15-31-21-24-17(23)13-18(25-21)27-11-12-28(16(3)14-27)20(30)22(4,5)6/h13,16H,7-12,14-15H2,1-6H3.
What are the key properties of 2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide?
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide has a molecular weight of 470.08 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 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,N-dipropylacetamide is sourced from PubChem (CID 3522322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).