tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate

C25H26F3N5O2 — CID 46951403

IUPACtert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2nc(-c3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C25H26F3N5O2/c1-24(2,3)35-23(34)31-18-10-11-20-19(13-18)22(33-21(32-20)15-5-4-12-29-14-15)30-17-8-6-16(7-9-17)25(26,27)28/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyNOKXKMGUSDXBSQ-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate

tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate (PubChem CID 46951403) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
PubChem CID46951403
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Nametert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2nc(-c3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C25H26F3N5O2/c1-24(2,3)35-23(34)31-18-10-11-20-19(13-18)22(33-21(32-20)15-5-4-12-29-14-15)30-17-8-6-16(7-9-17)25(26,27)28/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyNOKXKMGUSDXBSQ-UHFFFAOYSA-N
XLogP5.68
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6S)-2-pyridin-3-yl-4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 95802131
tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 169130062
(5R)-5-[4-(4-fluoroanilino)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
CID 92570926
tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 133395581
tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57234940
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate
CID 155593993
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
tert-butyl N-(2-pyridin-3-ylpyrimidin-4-yl)carbamate
CID 175481967
1,1,1,3,3,3-hexafluoro-2-[4-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]propan-2-ol
CID 127027820
tert-butyl N-[1-(6-pyridin-3-yl-1H-indole-2-carbonyl)azetidin-3-yl]carbamate
CID 135142586
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate (CID 46951403) is tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2nc(-c3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
The InChIKey is NOKXKMGUSDXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-24(2,3)35-23(34)31-18-10-11-20-19(13-18)22(33-21(32-20)15-5-4-12-29-14-15)30-17-8-6-16(7-9-17)25(26,27)28/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,31,34)(H,30,32,33).
What are the key properties of tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate has a molecular weight of 485.51 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate is sourced from PubChem (CID 46951403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).