2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid

C20H21N5O2 — CID 24917867

IUPAC2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cccn2CC(=O)O)C3)cc1
InChIInChI=1S/C20H21N5O2/c21-16-5-3-14(4-6-16)20-22-10-15-11-24(9-7-18(15)23-20)12-17-2-1-8-25(17)13-19(26)27/h1-6,8,10H,7,9,11-13,21H2,(H,26,27)
InChIKeyYPDHCRNTMXCZII-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid

2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid (PubChem CID 24917867) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid
PubChem CID24917867
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cccn2CC(=O)O)C3)cc1
InChIInChI=1S/C20H21N5O2/c21-16-5-3-14(4-6-16)20-22-10-15-11-24(9-7-18(15)23-20)12-17-2-1-8-25(17)13-19(26)27/h1-6,8,10H,7,9,11-13,21H2,(H,26,27)
InChIKeyYPDHCRNTMXCZII-UHFFFAOYSA-N
XLogP2.17
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrol-1-yl]acetic acid
CID 24917856
2-[2-[(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrol-1-yl]acetic acid
CID 24917852
[5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-yl]methanol
CID 24908652
4-[6-[(1-phenyltriazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909720
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912219
4-[6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24915978
4-[6-[(4-chloro-1H-pyrazol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909783
4-[6-[(2-ethynylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929421
4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912093
4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910833
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid (CID 24917867) is 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid is Nc1ccc(-c2ncc3c(n2)CCN(Cc2cccn2CC(=O)O)C3)cc1.
What is the InChIKey of 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid?
The InChIKey is YPDHCRNTMXCZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-16-5-3-14(4-6-16)20-22-10-15-11-24(9-7-18(15)23-20)12-17-2-1-8-25(17)13-19(26)27/h1-6,8,10H,7,9,11-13,21H2,(H,26,27).
What are the key properties of 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid?
2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid has a molecular weight of 363.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 24917867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).