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

C25H30N6O7 — CID 70474882

IUPACethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate
SMILESCCOC(=O)OC1=C(C)Nc2nc(N3CCOCC3)nc(N3CCOCC3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H30N6O7/c1-3-37-25(32)38-21-16(2)26-22-20(19(21)17-5-4-6-18(15-17)31(33)34)23(29-7-11-35-12-8-29)28-24(27-22)30-9-13-36-14-10-30/h4-6,15,19H,3,7-14H2,1-2H3,(H,26,27,28)
InChIKeyLGBDKVRSZWEFDH-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.02
Rot. Bonds6

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

ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate (PubChem CID 70474882) has the molecular formula C25H30N6O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate.

Molecular Properties

Compound Nameethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate
PubChem CID70474882
Molecular FormulaC25H30N6O7
Molecular Weight526.55 g/mol
Exact Mass526.22
IUPAC Nameethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate
SMILESCCOC(=O)OC1=C(C)Nc2nc(N3CCOCC3)nc(N3CCOCC3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H30N6O7/c1-3-37-25(32)38-21-16(2)26-22-20(19(21)17-5-4-6-18(15-17)31(33)34)23(29-7-11-35-12-8-29)28-24(27-22)30-9-13-36-14-10-30/h4-6,15,19H,3,7-14H2,1-2H3,(H,26,27,28)
InChIKeyLGBDKVRSZWEFDH-UHFFFAOYSA-N
XLogP3.02
TPSA141.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 53.02
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 ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
The IUPAC name of ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate (CID 70474882) is ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate.
What is the SMILES notation for ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
The canonical SMILES for ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate is CCOC(=O)OC1=C(C)Nc2nc(N3CCOCC3)nc(N3CCOCC3)c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
The InChIKey is LGBDKVRSZWEFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O7/c1-3-37-25(32)38-21-16(2)26-22-20(19(21)17-5-4-6-18(15-17)31(33)34)23(29-7-11-35-12-8-29)28-24(27-22)30-9-13-36-14-10-30/h4-6,15,19H,3,7-14H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate?
ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate has a molecular weight of 526.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate is sourced from PubChem (CID 70474882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).