3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid

C24H20N4O3 — CID 71092919

IUPAC3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESNc1ncnc(NCc2cccc(C(=O)O)c2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20N4O3/c25-22-21(17-9-11-20(12-10-17)31-19-7-2-1-3-8-19)23(28-15-27-22)26-14-16-5-4-6-18(13-16)24(29)30/h1-13,15H,14H2,(H,29,30)(H3,25,26,27,28)
InChIKeyDCSJEVYMWXRUOB-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.83
Rot. Bonds7

About 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid

3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid (PubChem CID 71092919) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
PubChem CID71092919
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESNc1ncnc(NCc2cccc(C(=O)O)c2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20N4O3/c25-22-21(17-9-11-20(12-10-17)31-19-7-2-1-3-8-19)23(28-15-27-22)26-14-16-5-4-6-18(13-16)24(29)30/h1-13,15H,14H2,(H,29,30)(H3,25,26,27,28)
InChIKeyDCSJEVYMWXRUOB-UHFFFAOYSA-N
XLogP4.83
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
CID 89286056
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 126455519
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088
N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
CID 71092931
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86721857
3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778302
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide
CID 167032699
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid (CID 71092919) is 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid is Nc1ncnc(NCc2cccc(C(=O)O)c2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is DCSJEVYMWXRUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c25-22-21(17-9-11-20(12-10-17)31-19-7-2-1-3-8-19)23(28-15-27-22)26-14-16-5-4-6-18(13-16)24(29)30/h1-13,15H,14H2,(H,29,30)(H3,25,26,27,28).
What are the key properties of 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid?
3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 71092919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).