ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate

C18H13ClF2N4O2 — CID 166122111

IUPACethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate
SMILESCCOC(=O)c1nc2c(-c3ccc(F)cc3F)nc(Cl)nc2nc1C1CC1
InChIInChI=1S/C18H13ClF2N4O2/c1-2-27-17(26)15-12(8-3-4-8)23-16-14(22-15)13(24-18(19)25-16)10-6-5-9(20)7-11(10)21/h5-8H,2-4H2,1H3
InChIKeyPLBFZRBHZAESDA-UHFFFAOYSA-N
MW390.78 g/mol
LogP4.07
Rot. Bonds4

About ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate

ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate (PubChem CID 166122111) has the molecular formula C18H13ClF2N4O2 and a molecular weight of 390.78 g/mol. Its IUPAC name is ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate
PubChem CID166122111
Molecular FormulaC18H13ClF2N4O2
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC Nameethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate
SMILESCCOC(=O)c1nc2c(-c3ccc(F)cc3F)nc(Cl)nc2nc1C1CC1
InChIInChI=1S/C18H13ClF2N4O2/c1-2-27-17(26)15-12(8-3-4-8)23-16-14(22-15)13(24-18(19)25-16)10-6-5-9(20)7-11(10)21/h5-8H,2-4H2,1H3
InChIKeyPLBFZRBHZAESDA-UHFFFAOYSA-N
XLogP4.07
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate?
The IUPAC name of ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate (CID 166122111) is ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate is CCOC(=O)c1nc2c(-c3ccc(F)cc3F)nc(Cl)nc2nc1C1CC1.
What is the InChIKey of ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate?
The InChIKey is PLBFZRBHZAESDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O2/c1-2-27-17(26)15-12(8-3-4-8)23-16-14(22-15)13(24-18(19)25-16)10-6-5-9(20)7-11(10)21/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate?
ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate has a molecular weight of 390.78 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate is sourced from PubChem (CID 166122111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).