5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione

C18H18N4O5 — CID 26841454

IUPAC5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1c(C)cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2C
InChIInChI=1S/C18H18N4O5/c1-4-27-15-11(2)9-19-16-14(15)17(23)21(18(24)20(16)3)10-12-6-5-7-13(8-12)22(25)26/h5-9H,4,10H2,1-3H3
InChIKeyQFUKVRBEARZCRP-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.76
Rot. Bonds5

About 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione

5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 26841454) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID26841454
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1c(C)cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2C
InChIInChI=1S/C18H18N4O5/c1-4-27-15-11(2)9-19-16-14(15)17(23)21(18(24)20(16)3)10-12-6-5-7-13(8-12)22(25)26/h5-9H,4,10H2,1-3H3
InChIKeyQFUKVRBEARZCRP-UHFFFAOYSA-N
XLogP1.76
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 26841454) is 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione is CCOc1c(C)cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2C.
What is the InChIKey of 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is QFUKVRBEARZCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-4-27-15-11(2)9-19-16-14(15)17(23)21(18(24)20(16)3)10-12-6-5-7-13(8-12)22(25)26/h5-9H,4,10H2,1-3H3.
What are the key properties of 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 370.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 26841454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).