4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one

C21H23F2N5O2 — CID 164555201

IUPAC4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C21H23F2N5O2/c1-13(15-4-3-5-16(10-15)20(22)23)24-21-17-12-28(27-6-8-30-9-7-27)19(29)11-18(17)25-14(2)26-21/h3-5,10-13,20H,6-9H2,1-2H3,(H,24,25,26)
InChIKeyLYOBCQDNSPCYJW-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.18
Rot. Bonds5

About 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one

4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 164555201) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID164555201
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C21H23F2N5O2/c1-13(15-4-3-5-16(10-15)20(22)23)24-21-17-12-28(27-6-8-30-9-7-27)19(29)11-18(17)25-14(2)26-21/h3-5,10-13,20H,6-9H2,1-2H3,(H,24,25,26)
InChIKeyLYOBCQDNSPCYJW-UHFFFAOYSA-N
XLogP3.18
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (CID 164555201) is 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(NC(C)c2cccc(C(F)F)c2)c2cn(N3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is LYOBCQDNSPCYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-13(15-4-3-5-16(10-15)20(22)23)24-21-17-12-28(27-6-8-30-9-7-27)19(29)11-18(17)25-14(2)26-21/h3-5,10-13,20H,6-9H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 415.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)phenyl]ethylamino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 164555201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).