2-heptyl-4-(2-nonoxyphenyl)pyrimidine

C26H40N2O — CID 19103426

IUPAC2-heptyl-4-(2-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccccc1-c1ccnc(CCCCCCC)n1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-10-12-16-22-29-25-18-15-14-17-23(25)24-20-21-27-26(28-24)19-13-11-8-6-4-2/h14-15,17-18,20-21H,3-13,16,19,22H2,1-2H3
InChIKeyKSURLMMMGUTYBS-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.79
Rot. Bonds16

About 2-heptyl-4-(2-nonoxyphenyl)pyrimidine

2-heptyl-4-(2-nonoxyphenyl)pyrimidine (PubChem CID 19103426) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-heptyl-4-(2-nonoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-heptyl-4-(2-nonoxyphenyl)pyrimidine
PubChem CID19103426
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name2-heptyl-4-(2-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccccc1-c1ccnc(CCCCCCC)n1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-10-12-16-22-29-25-18-15-14-17-23(25)24-20-21-27-26(28-24)19-13-11-8-6-4-2/h14-15,17-18,20-21H,3-13,16,19,22H2,1-2H3
InChIKeyKSURLMMMGUTYBS-UHFFFAOYSA-N
XLogP7.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
2-(2-butoxyphenyl)-4-heptylpyrimidine
CID 54040696
3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
1-octadecoxy-2-phenylbenzene
CID 70983974
N-ethyl-4-(2-propoxyphenyl)pyrimidin-2-amine
CID 104663175
1-butyl-2-nonoxybenzene
CID 118255282
6-(2-butoxyphenyl)-2-methylpyridine-3-carbaldehyde
CID 82452921
2-(2-hexoxyphenyl)-5-(3-methoxypropyl)pyridine
CID 19807867
5-octadecoxy-4-octadecylquinoline
CID 70411958

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-(2-nonoxyphenyl)pyrimidine?
The IUPAC name of 2-heptyl-4-(2-nonoxyphenyl)pyrimidine (CID 19103426) is 2-heptyl-4-(2-nonoxyphenyl)pyrimidine.
What is the SMILES notation for 2-heptyl-4-(2-nonoxyphenyl)pyrimidine?
The canonical SMILES for 2-heptyl-4-(2-nonoxyphenyl)pyrimidine is CCCCCCCCCOc1ccccc1-c1ccnc(CCCCCCC)n1.
What is the InChIKey of 2-heptyl-4-(2-nonoxyphenyl)pyrimidine?
The InChIKey is KSURLMMMGUTYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-3-5-7-9-10-12-16-22-29-25-18-15-14-17-23(25)24-20-21-27-26(28-24)19-13-11-8-6-4-2/h14-15,17-18,20-21H,3-13,16,19,22H2,1-2H3.
What are the key properties of 2-heptyl-4-(2-nonoxyphenyl)pyrimidine?
2-heptyl-4-(2-nonoxyphenyl)pyrimidine has a molecular weight of 396.62 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-(2-nonoxyphenyl)pyrimidine is sourced from PubChem (CID 19103426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).