2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid

C15H21N3O3 — CID 91915939

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid
SMILESCOCc1nc(NCCC2=CCCCC2)ncc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-21-10-13-12(14(19)20)9-17-15(18-13)16-8-7-11-5-3-2-4-6-11/h5,9H,2-4,6-8,10H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyAGHNMNKUXIZAFQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.62
Rot. Bonds7

About 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid

2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 91915939) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid
PubChem CID91915939
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid
SMILESCOCc1nc(NCCC2=CCCCC2)ncc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-21-10-13-12(14(19)20)9-17-15(18-13)16-8-7-11-5-3-2-4-6-11/h5,9H,2-4,6-8,10H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyAGHNMNKUXIZAFQ-UHFFFAOYSA-N
XLogP2.62
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-2-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxylic acid
CID 91905880
4-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 114009317
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]pyridine-4-carboxylic acid
CID 107853620
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
methyl 2-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carboxylate
CID 60712823
2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45488985
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109152684
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109299415
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyrimidine-5-carboxamide
CID 109246675
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109251157
N-(4-acetamidophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-5-carboxamide
CID 109251271

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid (CID 91915939) is 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid is COCc1nc(NCCC2=CCCCC2)ncc1C(=O)O.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is AGHNMNKUXIZAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-10-13-12(14(19)20)9-17-15(18-13)16-8-7-11-5-3-2-4-6-11/h5,9H,2-4,6-8,10H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).