benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H29N3O7 — CID 110846563

IUPACbenzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O7/c1-4-11-33-20-14-21(34-12-5-2)19(28(31)32)13-18(20)23-22(16(3)26-25(30)27-23)24(29)35-15-17-9-7-6-8-10-17/h6-10,13-14,23H,4-5,11-12,15H2,1-3H3,(H2,26,27,30)
InChIKeyMISBFLYQDYUUQU-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.54
Rot. Bonds11

About benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846563) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846563
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Namebenzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O7/c1-4-11-33-20-14-21(34-12-5-2)19(28(31)32)13-18(20)23-22(16(3)26-25(30)27-23)24(29)35-15-17-9-7-6-8-10-17/h6-10,13-14,23H,4-5,11-12,15H2,1-3H3,(H2,26,27,30)
InChIKeyMISBFLYQDYUUQU-UHFFFAOYSA-N
XLogP4.54
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846563) is benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MISBFLYQDYUUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-4-11-33-20-14-21(34-12-5-2)19(28(31)32)13-18(20)23-22(16(3)26-25(30)27-23)24(29)35-15-17-9-7-6-8-10-17/h6-10,13-14,23H,4-5,11-12,15H2,1-3H3,(H2,26,27,30).
What are the key properties of benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).