4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid

C17H18N4O3 — CID 155518202

IUPAC4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESCC(C)CCOc1ccc(-c2ncc(C(=O)O)c(N)n2)cc1C#N
InChIInChI=1S/C17H18N4O3/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)16-20-9-13(17(22)23)15(19)21-16/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyZEEAXDGUEMBVMX-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.72
Rot. Bonds6

About 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid

4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 155518202) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid
PubChem CID155518202
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESCC(C)CCOc1ccc(-c2ncc(C(=O)O)c(N)n2)cc1C#N
InChIInChI=1S/C17H18N4O3/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)16-20-9-13(17(22)23)15(19)21-16/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyZEEAXDGUEMBVMX-UHFFFAOYSA-N
XLogP2.72
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-{3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl}hept-6-ynoic acid
CID 504024
6-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]hexanoic acid
CID 504026
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
5-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]pent-4-ynoic acid
CID 504022
6-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]hex-5-ynoic acid
CID 504023
5-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]pentanoic acid
CID 504025
7-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]heptanoic acid
CID 504027
2-(2-Propoxy-phenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135744761
2-(Cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
CID 156705019
Xanthine oxidase-IN-4
CID 156705020
5-(3-Oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile
CID 156705022
2-(3-Methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
CID 156705026

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid (CID 155518202) is 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid is CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(N)n2)cc1C#N.
What is the InChIKey of 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is ZEEAXDGUEMBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)16-20-9-13(17(22)23)15(19)21-16/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H2,19,20,21).
What are the key properties of 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid?
4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-cyano-4-(3-methylbutoxy)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155518202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).