7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one

C23H25ClN4O4 — CID 178098239

IUPAC7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCc1nc2cc(Cl)c(C(C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C23H25ClN4O4/c1-12-10-28(11-13(2)31-12)23(30)16-5-7-17(8-6-16)32-14(3)20-18(24)9-19-21(27-20)22(29)26-15(4)25-19/h5-9,12-14H,10-11H2,1-4H3,(H,25,26,29)/t12-,13+,14?
InChIKeyBKUIYZVTEQGFON-PBWFPOADSA-N
MW456.93 g/mol
LogP3.67
Rot. Bonds4

About 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one

7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one (PubChem CID 178098239) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one
PubChem CID178098239
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCc1nc2cc(Cl)c(C(C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C23H25ClN4O4/c1-12-10-28(11-13(2)31-12)23(30)16-5-7-17(8-6-16)32-14(3)20-18(24)9-19-21(27-20)22(29)26-15(4)25-19/h5-9,12-14H,10-11H2,1-4H3,(H,25,26,29)/t12-,13+,14?
InChIKeyBKUIYZVTEQGFON-PBWFPOADSA-N
XLogP3.67
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098433
7-chloro-6-[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)pyrimidin-2-yl]amino]ethyl]-2,5-dimethyl-3H-quinazolin-4-one
CID 178098003
6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097540
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716
2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178097181
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178098327
(3-chloro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 143211757
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one (CID 178098239) is 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one is Cc1nc2cc(Cl)c(C(C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is BKUIYZVTEQGFON-PBWFPOADSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-12-10-28(11-13(2)31-12)23(30)16-5-7-17(8-6-16)32-14(3)20-18(24)9-19-21(27-20)22(29)26-15(4)25-19/h5-9,12-14H,10-11H2,1-4H3,(H,25,26,29)/t12-,13+,14?.
What are the key properties of 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one?
7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 456.93 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 178098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).