6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C22H24F3N5O4 — CID 136962290

IUPAC6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc2ccc(-c3ccnc(NC4CCOCC4)n3)cc2c(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2.C2HF3O2/c1-12(2)18-23-17-4-3-13(11-15(17)19(26)25-18)16-5-8-21-20(24-16)22-14-6-9-27-10-7-14;3-2(4,5)1(6)7/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,21,22,24)(H,23,25,26);(H,6,7)
InChIKeyMXWYSYPPHUKYBH-UHFFFAOYSA-N
MW479.46 g/mol
LogP3.73
Rot. Bonds4

About 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136962290) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136962290
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc2ccc(-c3ccnc(NC4CCOCC4)n3)cc2c(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2.C2HF3O2/c1-12(2)18-23-17-4-3-13(11-15(17)19(26)25-18)16-5-8-21-20(24-16)22-14-6-9-27-10-7-14;3-2(4,5)1(6)7/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,21,22,24)(H,23,25,26);(H,6,7)
InChIKeyMXWYSYPPHUKYBH-UHFFFAOYSA-N
XLogP3.73
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136962290) is 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is CC(C)c1nc2ccc(-c3ccnc(NC4CCOCC4)n3)cc2c(=O)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MXWYSYPPHUKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C2HF3O2/c1-12(2)18-23-17-4-3-13(11-15(17)19(26)25-18)16-5-8-21-20(24-16)22-14-6-9-27-10-7-14;3-2(4,5)1(6)7/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,21,22,24)(H,23,25,26);(H,6,7).
What are the key properties of 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-propan-2-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136962290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).