N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

C25H17F3N6 — CID 51030643

IUPACN-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C25H17F3N6/c26-25(27,28)18-9-7-16(8-10-18)20-5-3-6-21-22(20)24(32-14-19-4-1-2-11-31-19)34-23(33-21)17-12-29-15-30-13-17/h1-13,15H,14H2,(H,32,33,34)
InChIKeySNYQBLGRUGSGAI-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.78
Rot. Bonds5

About N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 51030643) has the molecular formula C25H17F3N6 and a molecular weight of 458.45 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID51030643
Molecular FormulaC25H17F3N6
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC NameN-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C25H17F3N6/c26-25(27,28)18-9-7-16(8-10-18)20-5-3-6-21-22(20)24(32-14-19-4-1-2-11-31-19)34-23(33-21)17-12-29-15-30-13-17/h1-13,15H,14H2,(H,32,33,34)
InChIKeySNYQBLGRUGSGAI-UHFFFAOYSA-N
XLogP5.78
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 51030643) is N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is FC(F)(F)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is SNYQBLGRUGSGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6/c26-25(27,28)18-9-7-16(8-10-18)20-5-3-6-21-22(20)24(32-14-19-4-1-2-11-31-19)34-23(33-21)17-12-29-15-30-13-17/h1-13,15H,14H2,(H,32,33,34).
What are the key properties of N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 458.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 51030643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).