3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid

C22H24N4O4 — CID 154661829

IUPAC3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)O)c2)ccc1-c1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C22H24N4O4/c1-3-30-17-11-15(14-6-4-5-13(10-14)9-12(2)22(28)29)7-8-16(17)20-25-19(24)18(23)21(27)26-20/h4-8,10-12H,3,9,23H2,1-2H3,(H,28,29)(H3,24,25,26,27)
InChIKeyRIKGPKZUCFRODM-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.93
Rot. Bonds7

About 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid

3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid (PubChem CID 154661829) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
PubChem CID154661829
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)O)c2)ccc1-c1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C22H24N4O4/c1-3-30-17-11-15(14-6-4-5-13(10-14)9-12(2)22(28)29)7-8-16(17)20-25-19(24)18(23)21(27)26-20/h4-8,10-12H,3,9,23H2,1-2H3,(H,28,29)(H3,24,25,26,27)
InChIKeyRIKGPKZUCFRODM-UHFFFAOYSA-N
XLogP2.93
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid;ethane
CID 154661695
ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
CID 154661975
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
CID 155018040
methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
CID 154609952
3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid
CID 154661877
(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid
CID 155022509
(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;methyl 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoate
CID 159935997
2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
CID 159660812
methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 154610162
ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
CID 154661840
2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one
CID 157299235

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid (CID 154661829) is 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid is CCOc1cc(-c2cccc(CC(C)C(=O)O)c2)ccc1-c1nc(N)c(N)c(=O)[nH]1.
What is the InChIKey of 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is RIKGPKZUCFRODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-30-17-11-15(14-6-4-5-13(10-14)9-12(2)22(28)29)7-8-16(17)20-25-19(24)18(23)21(27)26-20/h4-8,10-12H,3,9,23H2,1-2H3,(H,28,29)(H3,24,25,26,27).
What are the key properties of 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid?
3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 154661829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).