6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine

C22H20FN5O — CID 69319400

IUPAC6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3cccc(N)c3)nc12
InChIInChI=1S/C22H20FN5O/c1-2-29-21-20-19(11-10-18(26-20)15-4-3-5-17(24)12-15)27-22(28-21)25-13-14-6-8-16(23)9-7-14/h3-12H,2,13,24H2,1H3,(H,25,27,28)
InChIKeyDESFTFRLDBTRSL-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.42
Rot. Bonds6

About 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine

6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 69319400) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
PubChem CID69319400
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3cccc(N)c3)nc12
InChIInChI=1S/C22H20FN5O/c1-2-29-21-20-19(11-10-18(26-20)15-4-3-5-17(24)12-15)27-22(28-21)25-13-14-6-8-16(23)9-7-14/h3-12H,2,13,24H2,1H3,(H,25,27,28)
InChIKeyDESFTFRLDBTRSL-UHFFFAOYSA-N
XLogP4.42
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine (CID 69319400) is 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine is CCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3cccc(N)c3)nc12.
What is the InChIKey of 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is DESFTFRLDBTRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-2-29-21-20-19(11-10-18(26-20)15-4-3-5-17(24)12-15)27-22(28-21)25-13-14-6-8-16(23)9-7-14/h3-12H,2,13,24H2,1H3,(H,25,27,28).
What are the key properties of 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 389.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 69319400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).