2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C21H16F3N5O2 — CID 46926033

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1cnccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)12-8-9-25-10-11(12)18-17-14(5-3-6-15(17)30)26-19(28-18)29-20-27-13-4-1-2-7-16(13)31-20/h1-2,4,7-10,18H,3,5-6H2,(H2,26,27,28,29)
InChIKeyXNGQZAWTVZJLTC-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.36
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 46926033) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID46926033
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1cnccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)12-8-9-25-10-11(12)18-17-14(5-3-6-15(17)30)26-19(28-18)29-20-27-13-4-1-2-7-16(13)31-20/h1-2,4,7-10,18H,3,5-6H2,(H2,26,27,28,29)
InChIKeyXNGQZAWTVZJLTC-UHFFFAOYSA-N
XLogP4.36
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 46926033) is 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one is O=C1CCCC2=C1C(c1cnccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is XNGQZAWTVZJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)12-8-9-25-10-11(12)18-17-14(5-3-6-15(17)30)26-19(28-18)29-20-27-13-4-1-2-7-16(13)31-20/h1-2,4,7-10,18H,3,5-6H2,(H2,26,27,28,29).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 427.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 46926033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).