methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate

C24H28N6O7 — CID 70354529

IUPACmethyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate
SMILESCOC(=O)OC1=C(C)Nc2nc(N3CCOCC3)nc(N3CCOCC3)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28N6O7/c1-15-20(37-24(31)34-2)18(16-3-5-17(6-4-16)30(32)33)19-21(25-15)26-23(29-9-13-36-14-10-29)27-22(19)28-7-11-35-12-8-28/h3-6,18H,7-14H2,1-2H3,(H,25,26,27)
InChIKeyBMIDQWGOWRLGIO-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.63
Rot. Bonds5

About methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate

methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate (PubChem CID 70354529) has the molecular formula C24H28N6O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate.

Molecular Properties

Compound Namemethyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate
PubChem CID70354529
Molecular FormulaC24H28N6O7
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Namemethyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate
SMILESCOC(=O)OC1=C(C)Nc2nc(N3CCOCC3)nc(N3CCOCC3)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28N6O7/c1-15-20(37-24(31)34-2)18(16-3-5-17(6-4-16)30(32)33)19-21(25-15)26-23(29-9-13-36-14-10-29)27-22(19)28-7-11-35-12-8-28/h3-6,18H,7-14H2,1-2H3,(H,25,26,27)
InChIKeyBMIDQWGOWRLGIO-UHFFFAOYSA-N
XLogP2.63
TPSA141.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
The IUPAC name of methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate (CID 70354529) is methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate.
What is the SMILES notation for methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
The canonical SMILES for methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate is COC(=O)OC1=C(C)Nc2nc(N3CCOCC3)nc(N3CCOCC3)c2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
The InChIKey is BMIDQWGOWRLGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O7/c1-15-20(37-24(31)34-2)18(16-3-5-17(6-4-16)30(32)33)19-21(25-15)26-23(29-9-13-36-14-10-29)27-22(19)28-7-11-35-12-8-28/h3-6,18H,7-14H2,1-2H3,(H,25,26,27).
What are the key properties of methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate has a molecular weight of 512.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [7-methyl-2,4-dimorpholin-4-yl-5-(4-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate is sourced from PubChem (CID 70354529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).