4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile

C25H24FN5O4 — CID 66685790

IUPAC4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
SMILESCCOc1ccc(CNc2nc3c(c(=O)n2OC)CN(C(=O)c2ccc(C#N)cc2F)CC3)cc1
InChIInChI=1S/C25H24FN5O4/c1-3-35-18-7-4-16(5-8-18)14-28-25-29-22-10-11-30(15-20(22)24(33)31(25)34-2)23(32)19-9-6-17(13-27)12-21(19)26/h4-9,12H,3,10-11,14-15H2,1-2H3,(H,28,29)
InChIKeyVUDHWWINOFDQDT-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.52
Rot. Bonds7

About 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile

4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile (PubChem CID 66685790) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
PubChem CID66685790
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
SMILESCCOc1ccc(CNc2nc3c(c(=O)n2OC)CN(C(=O)c2ccc(C#N)cc2F)CC3)cc1
InChIInChI=1S/C25H24FN5O4/c1-3-35-18-7-4-16(5-8-18)14-28-25-29-22-10-11-30(15-20(22)24(33)31(25)34-2)23(32)19-9-6-17(13-27)12-21(19)26/h4-9,12H,3,10-11,14-15H2,1-2H3,(H,28,29)
InChIKeyVUDHWWINOFDQDT-UHFFFAOYSA-N
XLogP2.52
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile (CID 66685790) is 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile is CCOc1ccc(CNc2nc3c(c(=O)n2OC)CN(C(=O)c2ccc(C#N)cc2F)CC3)cc1.
What is the InChIKey of 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile?
The InChIKey is VUDHWWINOFDQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-3-35-18-7-4-16(5-8-18)14-28-25-29-22-10-11-30(15-20(22)24(33)31(25)34-2)23(32)19-9-6-17(13-27)12-21(19)26/h4-9,12H,3,10-11,14-15H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile?
4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile has a molecular weight of 477.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 66685790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).