4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine

C23H26N2O2 — CID 25132938

IUPAC4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine
SMILESCC(C)CCc1cc(OCc2ccccc2)nc(OCc2ccccc2)n1
InChIInChI=1S/C23H26N2O2/c1-18(2)13-14-21-15-22(26-16-19-9-5-3-6-10-19)25-23(24-21)27-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3
InChIKeyNVBJUBKJIZEHKY-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.22
Rot. Bonds9

About 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine

4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine (PubChem CID 25132938) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine.

Molecular Properties

Compound Name4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine
PubChem CID25132938
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine
SMILESCC(C)CCc1cc(OCc2ccccc2)nc(OCc2ccccc2)n1
InChIInChI=1S/C23H26N2O2/c1-18(2)13-14-21-15-22(26-16-19-9-5-3-6-10-19)25-23(24-21)27-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3
InChIKeyNVBJUBKJIZEHKY-UHFFFAOYSA-N
XLogP5.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine?
The IUPAC name of 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine (CID 25132938) is 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine.
What is the SMILES notation for 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine?
The canonical SMILES for 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine is CC(C)CCc1cc(OCc2ccccc2)nc(OCc2ccccc2)n1.
What is the InChIKey of 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine?
The InChIKey is NVBJUBKJIZEHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-18(2)13-14-21-15-22(26-16-19-9-5-3-6-10-19)25-23(24-21)27-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine?
4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine has a molecular weight of 362.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2,6-bis(phenylmethoxy)pyrimidine is sourced from PubChem (CID 25132938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).