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

C25H25FN6O4 — CID 155666421

IUPACethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCCOc2cc(-c3cnc(OC)c(F)c3)cc3c(C)ncnc23)nc1
InChIInChI=1S/C25H25FN6O4/c1-4-35-24(33)18-12-29-25(30-13-18)27-6-5-7-36-21-10-16(8-19-15(2)31-14-32-22(19)21)17-9-20(26)23(34-3)28-11-17/h8-14H,4-7H2,1-3H3,(H,27,29,30)
InChIKeyPMSGXLRFJQFCBI-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.00
Rot. Bonds10

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

ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate (PubChem CID 155666421) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate
PubChem CID155666421
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Nameethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCCOc2cc(-c3cnc(OC)c(F)c3)cc3c(C)ncnc23)nc1
InChIInChI=1S/C25H25FN6O4/c1-4-35-24(33)18-12-29-25(30-13-18)27-6-5-7-36-21-10-16(8-19-15(2)31-14-32-22(19)21)17-9-20(26)23(34-3)28-11-17/h8-14H,4-7H2,1-3H3,(H,27,29,30)
InChIKeyPMSGXLRFJQFCBI-UHFFFAOYSA-N
XLogP4.00
TPSA121.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate (CID 155666421) is ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCCOc2cc(-c3cnc(OC)c(F)c3)cc3c(C)ncnc23)nc1.
What is the InChIKey of ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate?
The InChIKey is PMSGXLRFJQFCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-4-35-24(33)18-12-29-25(30-13-18)27-6-5-7-36-21-10-16(8-19-15(2)31-14-32-22(19)21)17-9-20(26)23(34-3)28-11-17/h8-14H,4-7H2,1-3H3,(H,27,29,30).
What are the key properties of ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate?
ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 155666421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).