[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone

C25H25N5O5 — CID 46050332

IUPAC[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(Oc2nc(N3CCOCC3)nc3c2CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C25H25N5O5/c1-17-2-8-20(9-3-17)35-23-21-16-29(24(31)18-4-6-19(7-5-18)30(32)33)11-10-22(21)26-25(27-23)28-12-14-34-15-13-28/h2-9H,10-16H2,1H3
InChIKeyRXIQCKMXHHADOP-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.52
Rot. Bonds5

About [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone

[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone (PubChem CID 46050332) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone
PubChem CID46050332
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(Oc2nc(N3CCOCC3)nc3c2CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C25H25N5O5/c1-17-2-8-20(9-3-17)35-23-21-16-29(24(31)18-4-6-19(7-5-18)30(32)33)11-10-22(21)26-25(27-23)28-12-14-34-15-13-28/h2-9H,10-16H2,1H3
InChIKeyRXIQCKMXHHADOP-UHFFFAOYSA-N
XLogP3.52
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 46050324
(4-chlorophenyl)-(2-morpholin-4-yl-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42855427
furan-3-yl-[4-(3-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871211
furan-2-yl-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050277
4-[6-ethylsulfonyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 42855614
(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855415
[4-(3-methoxyphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42871071
furan-2-yl-[4-(4-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050479
[4-(2-methoxyphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone
CID 46073619
[4-(3,4-difluorophenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073455
1-(2-morpholin-4-yl-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42871127
(4-chlorophenyl)-[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050291

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone (CID 46050332) is [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone is Cc1ccc(Oc2nc(N3CCOCC3)nc3c2CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1.
What is the InChIKey of [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone?
The InChIKey is RXIQCKMXHHADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-17-2-8-20(9-3-17)35-23-21-16-29(24(31)18-4-6-19(7-5-18)30(32)33)11-10-22(21)26-25(27-23)28-12-14-34-15-13-28/h2-9H,10-16H2,1H3.
What are the key properties of [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone?
[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone has a molecular weight of 475.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 46050332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).