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

C17H21N3O4 — CID 91888343

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(NCc2ccc(OC)c(OC)c2)ncc1C(=O)O
InChIInChI=1S/C17H21N3O4/c1-4-5-13-12(16(21)22)10-19-17(20-13)18-9-11-6-7-14(23-2)15(8-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyOHTLUHADXDFMMC-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.76
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid (PubChem CID 91888343) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid
PubChem CID91888343
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(NCc2ccc(OC)c(OC)c2)ncc1C(=O)O
InChIInChI=1S/C17H21N3O4/c1-4-5-13-12(16(21)22)10-19-17(20-13)18-9-11-6-7-14(23-2)15(8-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyOHTLUHADXDFMMC-UHFFFAOYSA-N
XLogP2.76
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 91915946
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254635
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
4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
CID 67554948
N-[(3,4-dimethoxyphenyl)methyl]-6-propylpyrimidin-4-amine
CID 61240335
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259114
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118157497
N-[(3,4-dimethoxyphenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65270936
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261551

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid (CID 91888343) is 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid is CCCc1nc(NCc2ccc(OC)c(OC)c2)ncc1C(=O)O.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid?
The InChIKey is OHTLUHADXDFMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-5-13-12(16(21)22)10-19-17(20-13)18-9-11-6-7-14(23-2)15(8-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid?
2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.76, 8 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-propylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 91888343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).