5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine

C21H38N2 — CID 123451996

IUPAC5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine
SMILESCCCCC(C)(CCC)c1ncc(C(C)(CCC)CCC)cn1
InChIInChI=1S/C21H38N2/c1-7-11-15-21(6,14-10-4)19-22-16-18(17-23-19)20(5,12-8-2)13-9-3/h16-17H,7-15H2,1-6H3
InChIKeyLBAILYLMGQWAJN-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.58
Rot. Bonds11

About 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine

5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine (PubChem CID 123451996) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine.

Molecular Properties

Compound Name5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine
PubChem CID123451996
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine
SMILESCCCCC(C)(CCC)c1ncc(C(C)(CCC)CCC)cn1
InChIInChI=1S/C21H38N2/c1-7-11-15-21(6,14-10-4)19-22-16-18(17-23-19)20(5,12-8-2)13-9-3/h16-17H,7-15H2,1-6H3
InChIKeyLBAILYLMGQWAJN-UHFFFAOYSA-N
XLogP6.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-(4-methyloctan-4-yl)pyrimidine
CID 130337188
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
5-ethyl-4-methyl-2-(5-methyldodecan-5-yl)pyrimidine
CID 139524806
5-fluoro-4-(4-methyloctan-4-yl)-1,2-thiazole
CID 146378502
3-(5-methylnonan-5-yl)pyridine
CID 139543665
4-(5-methylundecan-5-yl)-1H-pyrazole
CID 139543634
4-(5-methylundecan-5-yl)pyridine
CID 146178387
2-fluoro-4-(4-methyldecan-4-yl)pyridine
CID 166909360
5-(4-methyldecan-4-yl)-1,3-thiazole
CID 167193600
3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
CID 138574772
4-(7-methyltridecan-7-yl)pyridazine
CID 146508245
2-(5-methylundecan-5-yl)-1,3-oxazole
CID 146378601

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine?
The IUPAC name of 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine (CID 123451996) is 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine.
What is the SMILES notation for 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine?
The canonical SMILES for 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine is CCCCC(C)(CCC)c1ncc(C(C)(CCC)CCC)cn1.
What is the InChIKey of 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine?
The InChIKey is LBAILYLMGQWAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-7-11-15-21(6,14-10-4)19-22-16-18(17-23-19)20(5,12-8-2)13-9-3/h16-17H,7-15H2,1-6H3.
What are the key properties of 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine?
5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine has a molecular weight of 318.55 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine is sourced from PubChem (CID 123451996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).