[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone

C19H23ClN4OS — CID 5097944

IUPAC[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C19H23ClN4OS/c1-23(2)17-12-16(20)21-19(22-17)26-13-14-6-8-15(9-7-14)18(25)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyVWAZFMHRWQCZEV-UHFFFAOYSA-N
MW390.94 g/mol
LogP4.11
Rot. Bonds5

About [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone

[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 5097944) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
PubChem CID5097944
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C19H23ClN4OS/c1-23(2)17-12-16(20)21-19(22-17)26-13-14-6-8-15(9-7-14)18(25)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyVWAZFMHRWQCZEV-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42754473
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3979353

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone (CID 5097944) is [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone is CN(C)c1cc(Cl)nc(SCc2ccc(C(=O)N3CCCCC3)cc2)n1.
What is the InChIKey of [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is VWAZFMHRWQCZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-23(2)17-12-16(20)21-19(22-17)26-13-14-6-8-15(9-7-14)18(25)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13H2,1-2H3.
What are the key properties of [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 390.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 5097944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).