2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde

C20H20N4O3S — CID 144572813

IUPAC2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
SMILESCSCOc1cccc(-c2nc(N3CCOCC3)c3ncc(C=O)cc3n2)c1
InChIInChI=1S/C20H20N4O3S/c1-28-13-27-16-4-2-3-15(10-16)19-22-17-9-14(12-25)11-21-18(17)20(23-19)24-5-7-26-8-6-24/h2-4,9-12H,5-8,13H2,1H3
InChIKeyQXDCZNQAIZNFNR-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.04
Rot. Bonds6

About 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde

2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde (PubChem CID 144572813) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde.

Molecular Properties

Compound Name2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
PubChem CID144572813
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
SMILESCSCOc1cccc(-c2nc(N3CCOCC3)c3ncc(C=O)cc3n2)c1
InChIInChI=1S/C20H20N4O3S/c1-28-13-27-16-4-2-3-15(10-16)19-22-17-9-14(12-25)11-21-18(17)20(23-19)24-5-7-26-8-6-24/h2-4,9-12H,5-8,13H2,1H3
InChIKeyQXDCZNQAIZNFNR-UHFFFAOYSA-N
XLogP3.04
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
CID 118243122
3-[7-(methoxyiminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 123269409
2-(4-morpholin-4-yl-2-phenylpyrido[3,2-d]pyrimidin-7-yl)acetaldehyde
CID 118243094
[2-(3-methylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]methanol
CID 118243130
3-[7-(aminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 131994380
N-methyl-1-(4-morpholin-4-yl-2-phenylpyrido[3,2-d]pyrimidin-7-yl)methanamine
CID 118243086
1-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]phenyl]-3,3-dimethylbutan-2-one
CID 161430959
3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 131994336
4-[7-chloro-2-[4-(methoxymethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 118237190
5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 161224030
4-[2-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 154618052
3-[7-[(cyclohexylamino)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol;3-[7-[(cyclopropylamino)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 159591396

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde?
The IUPAC name of 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde (CID 144572813) is 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde.
What is the SMILES notation for 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde?
The canonical SMILES for 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde is CSCOc1cccc(-c2nc(N3CCOCC3)c3ncc(C=O)cc3n2)c1.
What is the InChIKey of 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde?
The InChIKey is QXDCZNQAIZNFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-28-13-27-16-4-2-3-15(10-16)19-22-17-9-14(12-25)11-21-18(17)20(23-19)24-5-7-26-8-6-24/h2-4,9-12H,5-8,13H2,1H3.
What are the key properties of 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde?
2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde has a molecular weight of 396.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 144572813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).