5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide

C20H25ClN4O2S — CID 51940380

IUPAC5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)n1
InChIInChI=1S/C20H25ClN4O2S/c1-13-10-25(11-14(2)27-13)12-16-6-4-15(5-7-16)8-22-19(26)18-17(21)9-23-20(24-18)28-3/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,22,26)/t13-,14-/m0/s1
InChIKeyJOEWSSGDVQGQRG-KBPBESRZSA-N
MW420.97 g/mol
LogP3.39
Rot. Bonds6

About 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 51940380) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID51940380
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)n1
InChIInChI=1S/C20H25ClN4O2S/c1-13-10-25(11-14(2)27-13)12-16-6-4-15(5-7-16)8-22-19(26)18-17(21)9-23-20(24-18)28-3/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,22,26)/t13-,14-/m0/s1
InChIKeyJOEWSSGDVQGQRG-KBPBESRZSA-N
XLogP3.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide with MolForge

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Related Compounds

5-chloro-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 42961619
5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46473976
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
3-amino-N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]pyrazine-2-carboxamide
CID 51940382
5-chloro-2-methylsulfanyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrimidine-4-carboxamide
CID 30767130
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 60508500
4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564776
5-bromo-N-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 51940397
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55637077
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 46417237
5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
4-(dimethylamino)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]benzamide
CID 46417014

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 51940380) is 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCc2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)n1.
What is the InChIKey of 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is JOEWSSGDVQGQRG-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-13-10-25(11-14(2)27-13)12-16-6-4-15(5-7-16)8-22-19(26)18-17(21)9-23-20(24-18)28-3/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,22,26)/t13-,14-/m0/s1.
What are the key properties of 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 51940380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).