2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid

C16H16N4O3 — CID 71520700

IUPAC2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(C(=O)O)nc(N)n2)cc1C#N
InChIInChI=1S/C16H16N4O3/c1-9(2)8-23-14-4-3-10(5-11(14)7-17)12-6-13(15(21)22)20-16(18)19-12/h3-6,9H,8H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyKDBIUGOEXVQKEI-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.33
Rot. Bonds5

About 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid

2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 71520700) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
PubChem CID71520700
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(C(=O)O)nc(N)n2)cc1C#N
InChIInChI=1S/C16H16N4O3/c1-9(2)8-23-14-4-3-10(5-11(14)7-17)12-6-13(15(21)22)20-16(18)19-12/h3-6,9H,8H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyKDBIUGOEXVQKEI-UHFFFAOYSA-N
XLogP2.33
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate
CID 71520897
4-[[4-(2-Aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid
CID 71520898
6-(1-Benzofuran-5-yl)pyrimidine-4-carboxylic acid
CID 82388114
2-(3-Cyano-4-phenylmethoxyphenyl)pyrimidine-4-carboxylic acid
CID 168271787
2-[3-Cyano-4-[(4-fluorophenyl)methoxy]phenyl]pyrimidine-4-carboxylic acid
CID 168274234
2-[3-Cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 168276723
2-(3-Cyano-4-propan-2-yloxyphenyl)pyrimidine-4-carboxylic acid
CID 168279241
2-[3-Cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-4-carboxylic acid
CID 168279807
2-[4-[(4-Tert-butylphenyl)methoxy]-3-cyanophenyl]pyrimidine-4-carboxylic acid
CID 168284892
2-[3-Cyano-4-(cyclohexylmethoxy)phenyl]pyrimidine-4-carboxylic acid
CID 168287436
2-[3-Cyano-4-(3-methylbutoxy)phenyl]pyrimidine-4-carboxylic acid
CID 168295661
2-Amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxamide
CID 71520798

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid (CID 71520700) is 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid is CC(C)COc1ccc(-c2cc(C(=O)O)nc(N)n2)cc1C#N.
What is the InChIKey of 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is KDBIUGOEXVQKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9(2)8-23-14-4-3-10(5-11(14)7-17)12-6-13(15(21)22)20-16(18)19-12/h3-6,9H,8H2,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71520700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).