5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile

C18H13ClF3N5O — CID 162752913

IUPAC5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile
SMILESCc1nc(CCCC(F)(F)F)c2c(Oc3ncc(Cl)cn3)cc(C#N)cc2n1
InChIInChI=1S/C18H13ClF3N5O/c1-10-26-13(3-2-4-18(20,21)22)16-14(27-10)5-11(7-23)6-15(16)28-17-24-8-12(19)9-25-17/h5-6,8-9H,2-4H2,1H3
InChIKeyJDTRWERFJZRNNY-UHFFFAOYSA-N
MW407.78 g/mol
LogP4.93
Rot. Bonds5

About 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile

5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile (PubChem CID 162752913) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile.

Molecular Properties

Compound Name5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile
PubChem CID162752913
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile
SMILESCc1nc(CCCC(F)(F)F)c2c(Oc3ncc(Cl)cn3)cc(C#N)cc2n1
InChIInChI=1S/C18H13ClF3N5O/c1-10-26-13(3-2-4-18(20,21)22)16-14(27-10)5-11(7-23)6-15(16)28-17-24-8-12(19)9-25-17/h5-6,8-9H,2-4H2,1H3
InChIKeyJDTRWERFJZRNNY-UHFFFAOYSA-N
XLogP4.93
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile?
The IUPAC name of 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile (CID 162752913) is 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile.
What is the SMILES notation for 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile?
The canonical SMILES for 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile is Cc1nc(CCCC(F)(F)F)c2c(Oc3ncc(Cl)cn3)cc(C#N)cc2n1.
What is the InChIKey of 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile?
The InChIKey is JDTRWERFJZRNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-10-26-13(3-2-4-18(20,21)22)16-14(27-10)5-11(7-23)6-15(16)28-17-24-8-12(19)9-25-17/h5-6,8-9H,2-4H2,1H3.
What are the key properties of 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile?
5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile has a molecular weight of 407.78 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloropyrimidin-2-yl)oxy-2-methyl-4-(4,4,4-trifluorobutyl)quinazoline-7-carbonitrile is sourced from PubChem (CID 162752913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).