2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid

C15H15N3O5 — CID 91905879

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
SMILESCOCc1nc(NCc2ccc3c(c2)OCO3)ncc1C(=O)O
InChIInChI=1S/C15H15N3O5/c1-21-7-11-10(14(19)20)6-17-15(18-11)16-5-9-2-3-12-13(4-9)23-8-22-12/h2-4,6H,5,7-8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyPXSOCGMGCCFISF-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.66
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid

2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 91905879) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
PubChem CID91905879
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
SMILESCOCc1nc(NCc2ccc3c(c2)OCO3)ncc1C(=O)O
InChIInChI=1S/C15H15N3O5/c1-21-7-11-10(14(19)20)6-17-15(18-11)16-5-9-2-3-12-13(4-9)23-8-22-12/h2-4,6H,5,7-8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyPXSOCGMGCCFISF-UHFFFAOYSA-N
XLogP1.66
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
CID 20959790
2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid
CID 91888343
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 46345686
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218706
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 59421327
4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide
CID 89039428

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid (CID 91905879) is 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid is COCc1nc(NCc2ccc3c(c2)OCO3)ncc1C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is PXSOCGMGCCFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-21-7-11-10(14(19)20)6-17-15(18-11)16-5-9-2-3-12-13(4-9)23-8-22-12/h2-4,6H,5,7-8H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91905879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).