2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

C21H28ClN5O2S — CID 5224413

IUPAC2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C21H28ClN5O2S/c1-4-25(5-2)20(28)15-30-21-23-18(22)14-19(24-21)27-12-10-26(11-13-27)16-6-8-17(29-3)9-7-16/h6-9,14H,4-5,10-13,15H2,1-3H3
InChIKeyDJOXVCKRZYLSKE-UHFFFAOYSA-N
MW450.01 g/mol
LogP3.43
Rot. Bonds8

About 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 5224413) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID5224413
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC Name2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C21H28ClN5O2S/c1-4-25(5-2)20(28)15-30-21-23-18(22)14-19(24-21)27-12-10-26(11-13-27)16-6-8-17(29-3)9-7-16/h6-9,14H,4-5,10-13,15H2,1-3H3
InChIKeyDJOXVCKRZYLSKE-UHFFFAOYSA-N
XLogP3.43
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
CID 4214880
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 4291177
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839
2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42764662
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 42764661
1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 42761556
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one
CID 98392733
2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (CID 5224413) is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(OC)cc3)CC2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is DJOXVCKRZYLSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-4-25(5-2)20(28)15-30-21-23-18(22)14-19(24-21)27-12-10-26(11-13-27)16-6-8-17(29-3)9-7-16/h6-9,14H,4-5,10-13,15H2,1-3H3.
What are the key properties of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 450.01 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 5224413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).