4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid

C15H17N3O3 — CID 102974227

IUPAC4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCOc1cccc(CN(C)Cc2ncncc2C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-18(8-11-4-3-5-12(6-11)21-2)9-14-13(15(19)20)7-16-10-17-14/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyNPMYBMRVFUSYBP-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.82
Rot. Bonds6

About 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid

4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974227) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID102974227
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCOc1cccc(CN(C)Cc2ncncc2C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-18(8-11-4-3-5-12(6-11)21-2)9-14-13(15(19)20)7-16-10-17-14/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyNPMYBMRVFUSYBP-UHFFFAOYSA-N
XLogP1.82
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methylpyridin-2-amine
CID 62208653
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
1-[(3-methoxyphenyl)methyl]-4-(4-propylpyrimidine-5-carbonyl)piperazin-2-one
CID 118784345
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
dimethylamino-[(3-methoxyphenyl)methyl]carbamic acid
CID 90758333

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid (CID 102974227) is 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid is COc1cccc(CN(C)Cc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is NPMYBMRVFUSYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-18(8-11-4-3-5-12(6-11)21-2)9-14-13(15(19)20)7-16-10-17-14/h3-7,10H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).