[2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol

C16H17F3N4O — CID 19705205

IUPAC[2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol
SMILESNc1nc(N)c2c(n1)CCC(c1c(CO)cccc1C(F)(F)F)C2
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)11-3-1-2-9(7-24)13(11)8-4-5-12-10(6-8)14(20)23-15(21)22-12/h1-3,8,24H,4-7H2,(H4,20,21,22,23)
InChIKeyIWOPQGGJZXXVMB-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.42
Rot. Bonds2

About [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol

[2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol (PubChem CID 19705205) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol
PubChem CID19705205
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name[2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol
SMILESNc1nc(N)c2c(n1)CCC(c1c(CO)cccc1C(F)(F)F)C2
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)11-3-1-2-9(7-24)13(11)8-4-5-12-10(6-8)14(20)23-15(21)22-12/h1-3,8,24H,4-7H2,(H4,20,21,22,23)
InChIKeyIWOPQGGJZXXVMB-UHFFFAOYSA-N
XLogP2.42
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol (CID 19705205) is [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol is Nc1nc(N)c2c(n1)CCC(c1c(CO)cccc1C(F)(F)F)C2.
What is the InChIKey of [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol?
The InChIKey is IWOPQGGJZXXVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)11-3-1-2-9(7-24)13(11)8-4-5-12-10(6-8)14(20)23-15(21)22-12/h1-3,8,24H,4-7H2,(H4,20,21,22,23).
What are the key properties of [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol?
[2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol has a molecular weight of 338.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-diamino-5,6,7,8-tetrahydroquinazolin-6-yl)-3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 19705205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).