8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline

C27H25F2N3O — CID 71180801

IUPAC8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline
SMILESCc1nc(-c2cccnc2)nc2c(OCC3CCCCC3)cc(-c3ccc(F)c(F)c3)cc12
InChIInChI=1S/C27H25F2N3O/c1-17-22-12-21(19-9-10-23(28)24(29)13-19)14-25(33-16-18-6-3-2-4-7-18)26(22)32-27(31-17)20-8-5-11-30-15-20/h5,8-15,18H,2-4,6-7,16H2,1H3
InChIKeyIGIKKBNZXHJFOA-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.90
Rot. Bonds5

About 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline

8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline (PubChem CID 71180801) has the molecular formula C27H25F2N3O and a molecular weight of 445.51 g/mol. Its IUPAC name is 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline.

Molecular Properties

Compound Name8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline
PubChem CID71180801
Molecular FormulaC27H25F2N3O
Molecular Weight445.51 g/mol
Exact Mass445.20
IUPAC Name8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline
SMILESCc1nc(-c2cccnc2)nc2c(OCC3CCCCC3)cc(-c3ccc(F)c(F)c3)cc12
InChIInChI=1S/C27H25F2N3O/c1-17-22-12-21(19-9-10-23(28)24(29)13-19)14-25(33-16-18-6-3-2-4-7-18)26(22)32-27(31-17)20-8-5-11-30-15-20/h5,8-15,18H,2-4,6-7,16H2,1H3
InChIKeyIGIKKBNZXHJFOA-UHFFFAOYSA-N
XLogP6.90
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline?
The IUPAC name of 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline (CID 71180801) is 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline.
What is the SMILES notation for 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline?
The canonical SMILES for 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline is Cc1nc(-c2cccnc2)nc2c(OCC3CCCCC3)cc(-c3ccc(F)c(F)c3)cc12.
What is the InChIKey of 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline?
The InChIKey is IGIKKBNZXHJFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O/c1-17-22-12-21(19-9-10-23(28)24(29)13-19)14-25(33-16-18-6-3-2-4-7-18)26(22)32-27(31-17)20-8-5-11-30-15-20/h5,8-15,18H,2-4,6-7,16H2,1H3.
What are the key properties of 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline?
8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline has a molecular weight of 445.51 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline is sourced from PubChem (CID 71180801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).