7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H25ClN4O2 — CID 136888329

IUPAC7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(Cl)c2)C3)C[C@H](C)O1
InChIInChI=1S/C20H25ClN4O2/c1-13-9-25(10-14(2)27-13)20-22-18-12-24(7-6-17(18)19(26)23-20)11-15-4-3-5-16(21)8-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H,22,23,26)/t13-,14-/m0/s1
InChIKeyDWVQWFJBHWPEOR-KBPBESRZSA-N
MW388.90 g/mol
LogP2.60
Rot. Bonds3

About 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136888329) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136888329
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(Cl)c2)C3)C[C@H](C)O1
InChIInChI=1S/C20H25ClN4O2/c1-13-9-25(10-14(2)27-13)20-22-18-12-24(7-6-17(18)19(26)23-20)11-15-4-3-5-16(21)8-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H,22,23,26)/t13-,14-/m0/s1
InChIKeyDWVQWFJBHWPEOR-KBPBESRZSA-N
XLogP2.60
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-7-(quinolin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719738
N-[4-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]phenyl]acetamide
CID 136888342
7-[(2,5-difluorophenyl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888369
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137061499
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-(quinolin-8-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888293
7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798287
2-(2,6-dimethylmorpholin-4-yl)-7-[(2-hydroxynaphthalen-1-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719623
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798337
7-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-2-(2,6-dimethylmorpholin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719627
2-(2,6-dimethylmorpholin-4-yl)-7-pyrimidin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680753
methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate
CID 135865861
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-(2-thiophen-2-ylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888304

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136888329) is 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(Cl)c2)C3)C[C@H](C)O1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DWVQWFJBHWPEOR-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-13-9-25(10-14(2)27-13)20-22-18-12-24(7-6-17(18)19(26)23-20)11-15-4-3-5-16(21)8-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H,22,23,26)/t13-,14-/m0/s1.
What are the key properties of 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 388.90 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136888329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).