N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide

C20H21ClN6O2 — CID 18459828

IUPACN-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide
SMILESCc1cc(C2OCCNC2C(=O)NCc2ccc(Cl)cc2)nc(-n2ccnc2)n1
InChIInChI=1S/C20H21ClN6O2/c1-13-10-16(26-20(25-13)27-8-6-22-12-27)18-17(23-7-9-29-18)19(28)24-11-14-2-4-15(21)5-3-14/h2-6,8,10,12,17-18,23H,7,9,11H2,1H3,(H,24,28)
InChIKeyYMGWAKGNLOKFBY-UHFFFAOYSA-N
MW412.88 g/mol
LogP1.97
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide

N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide (PubChem CID 18459828) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide
PubChem CID18459828
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide
SMILESCc1cc(C2OCCNC2C(=O)NCc2ccc(Cl)cc2)nc(-n2ccnc2)n1
InChIInChI=1S/C20H21ClN6O2/c1-13-10-16(26-20(25-13)27-8-6-22-12-27)18-17(23-7-9-29-18)19(28)24-11-14-2-4-15(21)5-3-14/h2-6,8,10,12,17-18,23H,7,9,11H2,1H3,(H,24,28)
InChIKeyYMGWAKGNLOKFBY-UHFFFAOYSA-N
XLogP1.97
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-2-methyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 120924763
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
CID 58654401
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide
CID 174424946
1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide
CID 22711914
2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide
CID 174422323
(2R,3S)-2-methyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]morpholine-3-carboxamide
CID 120931676
(2R,3S)-2-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 120927680
N-[(4-chlorophenyl)methyl]-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 56764930
(2R,3S)-N-benzyl-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120916874
1-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 30395373
N-[(2,4-dichlorophenyl)methyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 54171488
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide (CID 18459828) is N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide is Cc1cc(C2OCCNC2C(=O)NCc2ccc(Cl)cc2)nc(-n2ccnc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide?
The InChIKey is YMGWAKGNLOKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-13-10-16(26-20(25-13)27-8-6-22-12-27)18-17(23-7-9-29-18)19(28)24-11-14-2-4-15(21)5-3-14/h2-6,8,10,12,17-18,23H,7,9,11H2,1H3,(H,24,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-3-carboxamide is sourced from PubChem (CID 18459828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).