4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid

C9H12N4O4 — CID 103262153

IUPAC4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESNC(=O)OCCNCc1ncncc1C(=O)O
InChIInChI=1S/C9H12N4O4/c10-9(16)17-2-1-11-4-7-6(8(14)15)3-12-5-13-7/h3,5,11H,1-2,4H2,(H2,10,16)(H,14,15)
InChIKeyNVEOXRSLLRULCC-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.64
Rot. Bonds6

About 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103262153) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103262153
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESNC(=O)OCCNCc1ncncc1C(=O)O
InChIInChI=1S/C9H12N4O4/c10-9(16)17-2-1-11-4-7-6(8(14)15)3-12-5-13-7/h3,5,11H,1-2,4H2,(H2,10,16)(H,14,15)
InChIKeyNVEOXRSLLRULCC-UHFFFAOYSA-N
XLogP-0.64
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Butylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66490403
2-(Cyclopropylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181649
4-Methyl-2-(morpholin-4-yl)pyrimidine-5-carboxylic acid
CID 16653150
2-Amino-4-(methoxymethyl)-5-pyrimidinecarboxylic acid
CID 14639222
2-(Methoxymethyl)-4-methylpyrimidine-5-carboxylic acid
CID 61701294
2-(2-Ethoxyethyl)-4-methylpyrimidine-5-carboxylic acid
CID 106815162
2-((((Tert-butoxy)carbonyl)amino)methyl)-4-methylpyrimidine-5-carboxylic acid
CID 129950379
2-{[(Tert-butoxy)carbonyl]amino}-4-methylpyrimidine-5-carboxylic acid
CID 136575644
2-({[(Tert-butoxy)carbonyl]amino}methyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 145874264
4-Methyl-2-[(propan-2-yloxy)methyl]pyrimidine-5-carboxylic acid
CID 165897595
2-[(2-Methoxyethyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 46397634
2-(Butylamino)-4-(methoxymethyl)-5-pyrimidinecarboxylic acid
CID 91915940

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid (CID 103262153) is 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid is NC(=O)OCCNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is NVEOXRSLLRULCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c10-9(16)17-2-1-11-4-7-6(8(14)15)3-12-5-13-7/h3,5,11H,1-2,4H2,(H2,10,16)(H,14,15).
What are the key properties of 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103262153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).