4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

C24H24F3N3O — CID 137299198

IUPAC4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H24F3N3O/c1-2-22-28-21-11-13-30(15-16-4-3-5-18(14-16)24(25,26)27)12-10-20(21)23(29-22)17-6-8-19(31)9-7-17/h3-9,14,31H,2,10-13,15H2,1H3
InChIKeyYYHAIYKHJXRVPJ-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.03
Rot. Bonds4

About 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (PubChem CID 137299198) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
PubChem CID137299198
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H24F3N3O/c1-2-22-28-21-11-13-30(15-16-4-3-5-18(14-16)24(25,26)27)12-10-20(21)23(29-22)17-6-8-19(31)9-7-17/h3-9,14,31H,2,10-13,15H2,1H3
InChIKeyYYHAIYKHJXRVPJ-UHFFFAOYSA-N
XLogP5.03
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The IUPAC name of 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (CID 137299198) is 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.
What is the SMILES notation for 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The canonical SMILES for 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is CCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The InChIKey is YYHAIYKHJXRVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-2-22-28-21-11-13-30(15-16-4-3-5-18(14-16)24(25,26)27)12-10-20(21)23(29-22)17-6-8-19(31)9-7-17/h3-9,14,31H,2,10-13,15H2,1H3.
What are the key properties of 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol has a molecular weight of 427.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is sourced from PubChem (CID 137299198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).