(4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C20H21F5N6O2 — CID 178041432

About (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

(4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041432) has the molecular formula C20H21F5N6O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 178041432
• Molecular Formula: C20H21F5N6O2
• Molecular Weight: 472.42 g/mol
• Exact Mass: 472.16
• IUPAC Name: (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: CC(C)[C@H]1CN(c2cc(C(F)(F)F)cc(-c3ncnc4c3[C@H](C(F)F)OC(=O)N4)n2)CCN1
• InChI: InChI=1S/C20H21F5N6O2/c1-9(2)12-7-31(4-3-26-12)13-6-10(20(23,24)25)5-11(29-13)15-14-16(17(21)22)33-19(32)30-18(14)28-8-27-15/h5-6,8-9,12,16-17,26H,3-4,7H2,1-2H3,(H,27,28,30,32)/t12-,16-/m1/s1
• InChIKey: WCRIUGYIXNGWLV-MLGOLLRUSA-N
• XLogP: 3.86
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041432) is (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

What is the SMILES notation for (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?

The canonical SMILES for (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CC(C)[C@H]1CN(c2cc(C(F)(F)F)cc(-c3ncnc4c3[C@H](C(F)F)OC(=O)N4)n2)CCN1.

What is the InChIKey of (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?

The InChIKey is WCRIUGYIXNGWLV-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H21F5N6O2/c1-9(2)12-7-31(4-3-26-12)13-6-10(20(23,24)25)5-11(29-13)15-14-16(17(21)22)33-19(32)30-18(14)28-8-27-15/h5-6,8-9,12,16-17,26H,3-4,7H2,1-2H3,(H,27,28,30,32)/t12-,16-/m1/s1.

What are the key properties of (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?

(4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 472.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).