[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol

C17H25F3N4O — CID 72874285

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1CO
InChIInChI=1S/C17H25F3N4O/c1-23(2)7-11-8-24(9-12(11)10-25)16-21-14-6-4-3-5-13(14)15(22-16)17(18,19)20/h11-12,25H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZIILKGIZBSBBLZ-VXGBXAGGSA-N
MW358.41 g/mol
LogP1.98
Rot. Bonds4

About [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol (PubChem CID 72874285) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
PubChem CID72874285
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1CO
InChIInChI=1S/C17H25F3N4O/c1-23(2)7-11-8-24(9-12(11)10-25)16-21-14-6-4-3-5-13(14)15(22-16)17(18,19)20/h11-12,25H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZIILKGIZBSBBLZ-VXGBXAGGSA-N
XLogP1.98
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R*,4R*)-1-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol
CID 72890685
{(3R*,4R*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol
CID 70728361
[(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]methanol
CID 72889735
rac-(3S,4S)-4-(dimethylamino)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-ol
CID 129621576
2,2-Difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol
CID 138019284
[(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol
CID 166003461
(3R*,4R*)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol
CID 70747612
{4-[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-YL]-1,4-oxazepan-6-YL}methanol
CID 70748020
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl}methanol
CID 70783957
trans-4-Ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol
CID 91797038
[(6S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol
CID 96393851
[(6R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol
CID 96393853

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol (CID 72874285) is [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol is CN(C)C[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
The InChIKey is ZIILKGIZBSBBLZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-23(2)7-11-8-24(9-12(11)10-25)16-21-14-6-4-3-5-13(14)15(22-16)17(18,19)20/h11-12,25H,3-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol has a molecular weight of 358.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72874285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).