methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate

C19H18ClN5O3 — CID 89044316

IUPACmethyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(N3CCOCC3)nc(-c3cccc(N)c3)c2n1
InChIInChI=1S/C19H18ClN5O3/c1-27-18(26)14-10-13(20)16-17(22-14)15(11-3-2-4-12(21)9-11)23-19(24-16)25-5-7-28-8-6-25/h2-4,9-10H,5-8,21H2,1H3
InChIKeyBCYZZPMTNNAJFY-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.55
Rot. Bonds3

About methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate

methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate (PubChem CID 89044316) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate
PubChem CID89044316
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(N3CCOCC3)nc(-c3cccc(N)c3)c2n1
InChIInChI=1S/C19H18ClN5O3/c1-27-18(26)14-10-13(20)16-17(22-14)15(11-3-2-4-12(21)9-11)23-19(24-16)25-5-7-28-8-6-25/h2-4,9-10H,5-8,21H2,1H3
InChIKeyBCYZZPMTNNAJFY-UHFFFAOYSA-N
XLogP2.55
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 8-chloro-4-(3-cyanophenyl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate
CID 58527409
methyl 8-chloro-4-(4,5-dihydro-1H-indol-5-yl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate
CID 91178291
8-(4-acetylpiperazin-1-yl)-4-(3-hydroxyphenyl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869633
methyl 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyridine-2-carboxylate
CID 58508119
3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline
CID 163802662
methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate
CID 59244356
methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate
CID 59245015
3-(5,6-dimethyl-2-morpholin-4-ylpyrimidin-4-yl)phenol
CID 123967937
N-(2-chlorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324279
methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 87349798
methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate
CID 113445998
ethane;methyl 2-chloro-6-morpholin-4-ylbenzoate
CID 144574746

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate (CID 89044316) is methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate is COC(=O)c1cc(Cl)c2nc(N3CCOCC3)nc(-c3cccc(N)c3)c2n1.
What is the InChIKey of methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate?
The InChIKey is BCYZZPMTNNAJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-27-18(26)14-10-13(20)16-17(22-14)15(11-3-2-4-12(21)9-11)23-19(24-16)25-5-7-28-8-6-25/h2-4,9-10H,5-8,21H2,1H3.
What are the key properties of methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate?
methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate has a molecular weight of 399.84 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 89044316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).