ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate

C24H34N2O2 — CID 139241116

IUPACethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCCCCCCCCCc1nc(C)c(C(=O)OCC)c(-c2ccccc2)n1
InChIInChI=1S/C24H34N2O2/c1-4-6-7-8-9-10-11-15-18-21-25-19(3)22(24(27)28-5-2)23(26-21)20-16-13-12-14-17-20/h12-14,16-17H,4-11,15,18H2,1-3H3
InChIKeyVAQMWXKDWNUWBZ-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.31
Rot. Bonds12

About ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 139241116) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID139241116
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Nameethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCCCCCCCCCc1nc(C)c(C(=O)OCC)c(-c2ccccc2)n1
InChIInChI=1S/C24H34N2O2/c1-4-6-7-8-9-10-11-15-18-21-25-19(3)22(24(27)28-5-2)23(26-21)20-16-13-12-14-17-20/h12-14,16-17H,4-11,15,18H2,1-3H3
InChIKeyVAQMWXKDWNUWBZ-UHFFFAOYSA-N
XLogP6.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 2-butyl-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 139241108
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
CID 154709525
CID 154709525
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
ethyl 2-(diethylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 134844115
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306075
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 139241116) is ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate is CCCCCCCCCCc1nc(C)c(C(=O)OCC)c(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is VAQMWXKDWNUWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-4-6-7-8-9-10-11-15-18-21-25-19(3)22(24(27)28-5-2)23(26-21)20-16-13-12-14-17-20/h12-14,16-17H,4-11,15,18H2,1-3H3.
What are the key properties of ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 139241116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).