ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate

C19H16F3N3O4 — CID 166067088

IUPACethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2oc1=O
InChIInChI=1S/C19H16F3N3O4/c1-3-28-18(26)13-7-12-16(23-8-24-17(12)29-19(13)27)25-9(2)10-5-4-6-11(14(10)20)15(21)22/h4-9,15H,3H2,1-2H3,(H,23,24,25)/t9-/m1/s1
InChIKeyHKBHPUYMYRYZDM-SECBINFHSA-N
MW407.35 g/mol
LogP4.01
Rot. Bonds6

About ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 166067088) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID166067088
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Nameethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2oc1=O
InChIInChI=1S/C19H16F3N3O4/c1-3-28-18(26)13-7-12-16(23-8-24-17(12)29-19(13)27)25-9(2)10-5-4-6-11(14(10)20)15(21)22/h4-9,15H,3H2,1-2H3,(H,23,24,25)/t9-/m1/s1
InChIKeyHKBHPUYMYRYZDM-SECBINFHSA-N
XLogP4.01
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate (CID 166067088) is ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2oc1=O.
What is the InChIKey of ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HKBHPUYMYRYZDM-SECBINFHSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-3-28-18(26)13-7-12-16(23-8-24-17(12)29-19(13)27)25-9(2)10-5-4-6-11(14(10)20)15(21)22/h4-9,15H,3H2,1-2H3,(H,23,24,25)/t9-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166067088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).