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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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).