2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C21H21F3N6O4 — CID 167432596

IUPAC2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C21H21F3N6O4/c1-12(14-7-15(21(22,23)24)9-16(8-14)30(32)33)25-20-17-11-29(28-3-5-34-6-4-28)19(31)10-18(17)26-13(2)27-20/h7-12H,3-6H2,1-2H3,(H,25,26,27)/t12-/m1/s1
InChIKeyPEPZLCMYCHQSPV-GFCCVEGCSA-N
MW478.43 g/mol
LogP3.17
Rot. Bonds5

About 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 167432596) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID167432596
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C21H21F3N6O4/c1-12(14-7-15(21(22,23)24)9-16(8-14)30(32)33)25-20-17-11-29(28-3-5-34-6-4-28)19(31)10-18(17)26-13(2)27-20/h7-12H,3-6H2,1-2H3,(H,25,26,27)/t12-/m1/s1
InChIKeyPEPZLCMYCHQSPV-GFCCVEGCSA-N
XLogP3.17
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 167432596) is 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cn(N3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is PEPZLCMYCHQSPV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-12(14-7-15(21(22,23)24)9-16(8-14)30(32)33)25-20-17-11-29(28-3-5-34-6-4-28)19(31)10-18(17)26-13(2)27-20/h7-12H,3-6H2,1-2H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 478.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167432596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).