2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol

C16H24F2N4O — CID 138019284

IUPAC2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol
SMILESCc1nc2c(c(N3CCN(CC(F)(F)CO)CC3)n1)CCCC2
InChIInChI=1S/C16H24F2N4O/c1-12-19-14-5-3-2-4-13(14)15(20-12)22-8-6-21(7-9-22)10-16(17,18)11-23/h23H,2-11H2,1H3
InChIKeyIKOZBFRQWGGHQV-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.41
Rot. Bonds4

About 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol

2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol (PubChem CID 138019284) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol
PubChem CID138019284
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Name2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol
SMILESCc1nc2c(c(N3CCN(CC(F)(F)CO)CC3)n1)CCCC2
InChIInChI=1S/C16H24F2N4O/c1-12-19-14-5-3-2-4-13(14)15(20-12)22-8-6-21(7-9-22)10-16(17,18)11-23/h23H,2-11H2,1H3
InChIKeyIKOZBFRQWGGHQV-UHFFFAOYSA-N
XLogP1.41
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol (CID 138019284) is 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol is Cc1nc2c(c(N3CCN(CC(F)(F)CO)CC3)n1)CCCC2.
What is the InChIKey of 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is IKOZBFRQWGGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O/c1-12-19-14-5-3-2-4-13(14)15(20-12)22-8-6-21(7-9-22)10-16(17,18)11-23/h23H,2-11H2,1H3.
What are the key properties of 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol?
2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 326.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 138019284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).