ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate

C19H25N3O3 — CID 54850308

IUPACethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate
SMILESCCCCCCOc1cccc(-c2cc(C(=O)OCC)nc(N)n2)c1
InChIInChI=1S/C19H25N3O3/c1-3-5-6-7-11-25-15-10-8-9-14(12-15)16-13-17(18(23)24-4-2)22-19(20)21-16/h8-10,12-13H,3-7,11H2,1-2H3,(H2,20,21,22)
InChIKeyUHEDOOJJSZRQMN-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.86
Rot. Bonds9

About ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate

ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate (PubChem CID 54850308) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate
PubChem CID54850308
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate
SMILESCCCCCCOc1cccc(-c2cc(C(=O)OCC)nc(N)n2)c1
InChIInChI=1S/C19H25N3O3/c1-3-5-6-7-11-25-15-10-8-9-14(12-15)16-13-17(18(23)24-4-2)22-19(20)21-16/h8-10,12-13H,3-7,11H2,1-2H3,(H2,20,21,22)
InChIKeyUHEDOOJJSZRQMN-UHFFFAOYSA-N
XLogP3.86
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[3-(2-methoxyethoxy)phenyl]pyrimidine-4-carboxylic acid
CID 54850290
2-amino-6-(4-pentoxyphenyl)pyrimidine-4-carboxamide
CID 54852320
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one
CID 152771806
2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide
CID 54853822
2-amino-6-(3-propan-2-yloxyphenyl)pyrimidine-4-carboxylic acid
CID 54850447
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
1,3-dihexadecoxybenzene
CID 12686834
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268
2-amino-4-[3-(2-ethoxyethoxy)phenyl]-6-methylpyrimidine-5-carboxylic acid
CID 54850598
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate (CID 54850308) is ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate is CCCCCCOc1cccc(-c2cc(C(=O)OCC)nc(N)n2)c1.
What is the InChIKey of ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate?
The InChIKey is UHEDOOJJSZRQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-5-6-7-11-25-15-10-8-9-14(12-15)16-13-17(18(23)24-4-2)22-19(20)21-16/h8-10,12-13H,3-7,11H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate?
ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 54850308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).