2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid

C17H21N3O4 — CID 91915946

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2ncc(C(=O)O)c(C(C)C)n2)cc1OC
InChIInChI=1S/C17H21N3O4/c1-10(2)15-12(16(21)22)9-19-17(20-15)18-8-11-5-6-13(23-3)14(7-11)24-4/h5-7,9-10H,8H2,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyVYHQYHUOHBQYKF-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.93
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 91915946) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID91915946
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2ncc(C(=O)O)c(C(C)C)n2)cc1OC
InChIInChI=1S/C17H21N3O4/c1-10(2)15-12(16(21)22)9-19-17(20-15)18-8-11-5-6-13(23-3)14(7-11)24-4/h5-7,9-10H,8H2,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyVYHQYHUOHBQYKF-UHFFFAOYSA-N
XLogP2.93
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid
CID 91888343
1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254635
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 109248678
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
CID 67554948
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259114
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261551
2-[(3,4-dimethoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304602
N-[5-[[(4,5-dimethylpyrimidin-2-yl)amino]methyl]-2-methoxyphenyl]acetamide
CID 84594653

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 91915946) is 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid is COc1ccc(CNc2ncc(C(=O)O)c(C(C)C)n2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is VYHQYHUOHBQYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(2)15-12(16(21)22)9-19-17(20-15)18-8-11-5-6-13(23-3)14(7-11)24-4/h5-7,9-10H,8H2,1-4H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).