6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one

C18H17F3N4O2 — CID 166067079

IUPAC6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c(N)c(=O)oc2n1
InChIInChI=1S/C18H17F3N4O2/c1-7-12-16(24-9(3)25-17(12)27-18(26)14(7)22)23-8(2)10-5-4-6-11(13(10)19)15(20)21/h4-6,8,15H,22H2,1-3H3,(H,23,24,25)/t8-/m1/s1
InChIKeyLFAVPZXIWBMGMW-MRVPVSSYSA-N
MW378.35 g/mol
LogP4.03
Rot. Bonds4

About 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one

6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one (PubChem CID 166067079) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one
PubChem CID166067079
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c(N)c(=O)oc2n1
InChIInChI=1S/C18H17F3N4O2/c1-7-12-16(24-9(3)25-17(12)27-18(26)14(7)22)23-8(2)10-5-4-6-11(13(10)19)15(20)21/h4-6,8,15H,22H2,1-3H3,(H,23,24,25)/t8-/m1/s1
InChIKeyLFAVPZXIWBMGMW-MRVPVSSYSA-N
XLogP4.03
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one (CID 166067079) is 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c(N)c(=O)oc2n1.
What is the InChIKey of 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one?
The InChIKey is LFAVPZXIWBMGMW-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-7-12-16(24-9(3)25-17(12)27-18(26)14(7)22)23-8(2)10-5-4-6-11(13(10)19)15(20)21/h4-6,8,15H,22H2,1-3H3,(H,23,24,25)/t8-/m1/s1.
What are the key properties of 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one?
6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one has a molecular weight of 378.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166067079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).