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

C18H15F3N4O4 — CID 166067084

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c([N+](=O)[O-])c(=O)oc2n1
InChIInChI=1S/C18H15F3N4O4/c1-7-12-16(22-8(2)10-5-4-6-11(13(10)19)15(20)21)23-9(3)24-17(12)29-18(26)14(7)25(27)28/h4-6,8,15H,1-3H3,(H,22,23,24)/t8-/m1/s1
InChIKeyVSGVIESJEPBBGC-MRVPVSSYSA-N
MW408.34 g/mol
LogP4.36
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one (PubChem CID 166067084) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one
PubChem CID166067084
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c([N+](=O)[O-])c(=O)oc2n1
InChIInChI=1S/C18H15F3N4O4/c1-7-12-16(22-8(2)10-5-4-6-11(13(10)19)15(20)21)23-9(3)24-17(12)29-18(26)14(7)25(27)28/h4-6,8,15H,1-3H3,(H,22,23,24)/t8-/m1/s1
InChIKeyVSGVIESJEPBBGC-MRVPVSSYSA-N
XLogP4.36
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one (CID 166067084) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c([N+](=O)[O-])c(=O)oc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one?
The InChIKey is VSGVIESJEPBBGC-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-7-12-16(22-8(2)10-5-4-6-11(13(10)19)15(20)21)23-9(3)24-17(12)29-18(26)14(7)25(27)28/h4-6,8,15H,1-3H3,(H,22,23,24)/t8-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one has a molecular weight of 408.34 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166067084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).