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

C19H20F4N6O2 — CID 178041509

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

(4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041509) has the molecular formula C19H20F4N6O2 and a molecular weight of 440.40 g/mol. Its IUPAC name is (4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: (4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 178041509
• Molecular Formula: C19H20F4N6O2
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.16
• IUPAC Name: (4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C[C@H]1CN(c2cc(C(F)F)cc(-c3ncnc4c3[C@H](C(C)(F)F)OC(=O)N4)n2)CCN1
• InChI: InChI=1S/C19H20F4N6O2/c1-9-7-29(4-3-24-9)12-6-10(16(20)21)5-11(27-12)14-13-15(19(2,22)23)31-18(30)28-17(13)26-8-25-14/h5-6,8-9,15-16,24H,3-4,7H2,1-2H3,(H,25,26,28,30)/t9-,15+/m0/s1
• InChIKey: GORDUWJIUWWVLJ-BJOHPYRUSA-N
• XLogP: 3.53
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041509) is (4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

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

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

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

The InChIKey is GORDUWJIUWWVLJ-BJOHPYRUSA-N. The full InChI is InChI=1S/C19H20F4N6O2/c1-9-7-29(4-3-24-9)12-6-10(16(20)21)5-11(27-12)14-13-15(19(2,22)23)31-18(30)28-17(13)26-8-25-14/h5-6,8-9,15-16,24H,3-4,7H2,1-2H3,(H,25,26,28,30)/t9-,15+/m0/s1.

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

(4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 440.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).