4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine

C23H32N2 — CID 134451913

IUPAC4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine
SMILESCCc1nc(C)nc(CC2CCC[C@H](Cc3ccc(C)cc3)C2)c1C
InChIInChI=1S/C23H32N2/c1-5-22-17(3)23(25-18(4)24-22)15-21-8-6-7-20(14-21)13-19-11-9-16(2)10-12-19/h9-12,20-21H,5-8,13-15H2,1-4H3/t20-,21?/m1/s1
InChIKeySSRJLFPVACLURR-VQCQRNETSA-N
MW336.52 g/mol
LogP5.56
Rot. Bonds5

About 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine

4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine (PubChem CID 134451913) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine
PubChem CID134451913
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Name4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine
SMILESCCc1nc(C)nc(CC2CCC[C@H](Cc3ccc(C)cc3)C2)c1C
InChIInChI=1S/C23H32N2/c1-5-22-17(3)23(25-18(4)24-22)15-21-8-6-7-20(14-21)13-19-11-9-16(2)10-12-19/h9-12,20-21H,5-8,13-15H2,1-4H3/t20-,21?/m1/s1
InChIKeySSRJLFPVACLURR-VQCQRNETSA-N
XLogP5.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine?
The IUPAC name of 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine (CID 134451913) is 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine.
What is the SMILES notation for 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine?
The canonical SMILES for 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine is CCc1nc(C)nc(CC2CCC[C@H](Cc3ccc(C)cc3)C2)c1C.
What is the InChIKey of 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine?
The InChIKey is SSRJLFPVACLURR-VQCQRNETSA-N. The full InChI is InChI=1S/C23H32N2/c1-5-22-17(3)23(25-18(4)24-22)15-21-8-6-7-20(14-21)13-19-11-9-16(2)10-12-19/h9-12,20-21H,5-8,13-15H2,1-4H3/t20-,21?/m1/s1.
What are the key properties of 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine?
4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine has a molecular weight of 336.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-dimethyl-6-[[(3S)-3-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine is sourced from PubChem (CID 134451913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).