2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid

C18H21N3O4 — CID 120687818

IUPAC2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid
SMILESCc1ncc(C(=O)NCc2cccc(OCC(=O)O)c2)c(C(C)C)n1
InChIInChI=1S/C18H21N3O4/c1-11(2)17-15(9-19-12(3)21-17)18(24)20-8-13-5-4-6-14(7-13)25-10-16(22)23/h4-7,9,11H,8,10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyGWRQIVYNXUMLBP-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.30
Rot. Bonds7

About 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid

2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid (PubChem CID 120687818) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid
PubChem CID120687818
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid
SMILESCc1ncc(C(=O)NCc2cccc(OCC(=O)O)c2)c(C(C)C)n1
InChIInChI=1S/C18H21N3O4/c1-11(2)17-15(9-19-12(3)21-17)18(24)20-8-13-5-4-6-14(7-13)25-10-16(22)23/h4-7,9,11H,8,10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyGWRQIVYNXUMLBP-UHFFFAOYSA-N
XLogP2.30
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527364
2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527355
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenoxy]acetic acid
CID 119246780
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[3-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 122107947
N-benzyl-2,4-dimethylpyrimidine-5-carboxamide
CID 53007173
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
2-methyl-3-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120701441
2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246406
2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246779
2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246830

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid (CID 120687818) is 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid is Cc1ncc(C(=O)NCc2cccc(OCC(=O)O)c2)c(C(C)C)n1.
What is the InChIKey of 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is GWRQIVYNXUMLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11(2)17-15(9-19-12(3)21-17)18(24)20-8-13-5-4-6-14(7-13)25-10-16(22)23/h4-7,9,11H,8,10H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120687818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).