ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate

C25H25FN6O4 — CID 155666419

IUPACethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCOc2cc(-c3cnc(OC)c(F)c3)cc3c(C)ncnc23)nc1
InChIInChI=1S/C25H25FN6O4/c1-5-35-24(33)18-12-28-25(29-13-18)32(3)6-7-36-21-10-16(8-19-15(2)30-14-31-22(19)21)17-9-20(26)23(34-4)27-11-17/h8-14H,5-7H2,1-4H3
InChIKeyLJKWRNLKZSVOIN-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.63
Rot. Bonds9

About ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate

ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 155666419) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate
PubChem CID155666419
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Nameethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCOc2cc(-c3cnc(OC)c(F)c3)cc3c(C)ncnc23)nc1
InChIInChI=1S/C25H25FN6O4/c1-5-35-24(33)18-12-28-25(29-13-18)32(3)6-7-36-21-10-16(8-19-15(2)30-14-31-22(19)21)17-9-20(26)23(34-4)27-11-17/h8-14H,5-7H2,1-4H3
InChIKeyLJKWRNLKZSVOIN-UHFFFAOYSA-N
XLogP3.63
TPSA112.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate (CID 155666419) is ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)CCOc2cc(-c3cnc(OC)c(F)c3)cc3c(C)ncnc23)nc1.
What is the InChIKey of ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is LJKWRNLKZSVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-5-35-24(33)18-12-28-25(29-13-18)32(3)6-7-36-21-10-16(8-19-15(2)30-14-31-22(19)21)17-9-20(26)23(34-4)27-11-17/h8-14H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 155666419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).