5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine

C21H16FN5O2 — CID 46220624

IUPAC5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine
SMILESFc1ccc(CNc2ncc3c(Nc4ccc5c(c4)OCO5)nccc3n2)cc1
InChIInChI=1S/C21H16FN5O2/c22-14-3-1-13(2-4-14)10-24-21-25-11-16-17(27-21)7-8-23-20(16)26-15-5-6-18-19(9-15)29-12-28-18/h1-9,11H,10,12H2,(H,23,26)(H,24,25,27)
InChIKeyMYKQLZUDGVKTMS-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.25
Rot. Bonds5

About 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine

5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine (PubChem CID 46220624) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine
PubChem CID46220624
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine
SMILESFc1ccc(CNc2ncc3c(Nc4ccc5c(c4)OCO5)nccc3n2)cc1
InChIInChI=1S/C21H16FN5O2/c22-14-3-1-13(2-4-14)10-24-21-25-11-16-17(27-21)7-8-23-20(16)26-15-5-6-18-19(9-15)29-12-28-18/h1-9,11H,10,12H2,(H,23,26)(H,24,25,27)
InChIKeyMYKQLZUDGVKTMS-UHFFFAOYSA-N
XLogP4.25
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine (CID 46220624) is 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine is Fc1ccc(CNc2ncc3c(Nc4ccc5c(c4)OCO5)nccc3n2)cc1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine?
The InChIKey is MYKQLZUDGVKTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c22-14-3-1-13(2-4-14)10-24-21-25-11-16-17(27-21)7-8-23-20(16)26-15-5-6-18-19(9-15)29-12-28-18/h1-9,11H,10,12H2,(H,23,26)(H,24,25,27).
What are the key properties of 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine?
5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine has a molecular weight of 389.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine is sourced from PubChem (CID 46220624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).