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

C26H26ClN5O5 — CID 42785761

IUPAC(4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(Cc2nc3c(c(N4CCOCC4)n2)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C26H26ClN5O5/c1-36-19-5-2-17(3-6-19)14-24-28-22-8-9-31(16-20(22)25(29-24)30-10-12-37-13-11-30)26(33)18-4-7-21(27)23(15-18)32(34)35/h2-7,15H,8-14,16H2,1H3
InChIKeyOTHZMLYPEIFVCV-UHFFFAOYSA-N
MW523.98 g/mol
LogP3.67
Rot. Bonds6

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

(4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 42785761) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID42785761
Molecular FormulaC26H26ClN5O5
Molecular Weight523.98 g/mol
Exact Mass523.16
IUPAC Name(4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(Cc2nc3c(c(N4CCOCC4)n2)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C26H26ClN5O5/c1-36-19-5-2-17(3-6-19)14-24-28-22-8-9-31(16-20(22)25(29-24)30-10-12-37-13-11-30)26(33)18-4-7-21(27)23(15-18)32(34)35/h2-7,15H,8-14,16H2,1H3
InChIKeyOTHZMLYPEIFVCV-UHFFFAOYSA-N
XLogP3.67
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.67
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-methoxyphenyl)-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42784884
(4-bromophenyl)-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42665638
(3-fluorophenyl)-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42665635
1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one
CID 42785740
1-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 42785796
3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 42784908
1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropan-1-one
CID 7416291
(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778654
1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one
CID 42784902
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 3669000
1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 7338939

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 42785761) is (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COc1ccc(Cc2nc3c(c(N4CCOCC4)n2)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is OTHZMLYPEIFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-36-19-5-2-17(3-6-19)14-24-28-22-8-9-31(16-20(22)25(29-24)30-10-12-37-13-11-30)26(33)18-4-7-21(27)23(15-18)32(34)35/h2-7,15H,8-14,16H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 523.98 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42785761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).