2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine

C16H20F3N5 — CID 133486693

IUPAC2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine
SMILESNc1nc(NCC2CCN(CC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C16H20F3N5/c17-16(18,19)10-24-7-5-11(6-8-24)9-21-15-22-13-4-2-1-3-12(13)14(20)23-15/h1-4,11H,5-10H2,(H3,20,21,22,23)
InChIKeyJKVKXCKQNSQZFL-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.90
Rot. Bonds4

About 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine

2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine (PubChem CID 133486693) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine
PubChem CID133486693
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine
SMILESNc1nc(NCC2CCN(CC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C16H20F3N5/c17-16(18,19)10-24-7-5-11(6-8-24)9-21-15-22-13-4-2-1-3-12(13)14(20)23-15/h1-4,11H,5-10H2,(H3,20,21,22,23)
InChIKeyJKVKXCKQNSQZFL-UHFFFAOYSA-N
XLogP2.90
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine (CID 133486693) is 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine is Nc1nc(NCC2CCN(CC(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine?
The InChIKey is JKVKXCKQNSQZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c17-16(18,19)10-24-7-5-11(6-8-24)9-21-15-22-13-4-2-1-3-12(13)14(20)23-15/h1-4,11H,5-10H2,(H3,20,21,22,23).
What are the key properties of 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine?
2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine has a molecular weight of 339.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 133486693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).