propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H31N3O7 — CID 110845424

IUPACpropan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OCCC)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C22H31N3O7/c1-6-8-9-15-18(21(26)32-13(3)4)19(24-22(27)23-15)14-11-16(25(28)29)20(31-10-7-2)17(12-14)30-5/h11-13,19H,6-10H2,1-5H3,(H2,23,24,27)
InChIKeyNPOSOXUNAMOBHW-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.14
Rot. Bonds11

About propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845424) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845424
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Namepropan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OCCC)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C22H31N3O7/c1-6-8-9-15-18(21(26)32-13(3)4)19(24-22(27)23-15)14-11-16(25(28)29)20(31-10-7-2)17(12-14)30-5/h11-13,19H,6-10H2,1-5H3,(H2,23,24,27)
InChIKeyNPOSOXUNAMOBHW-UHFFFAOYSA-N
XLogP4.14
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.14
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 propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845424) is propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OCCC)c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NPOSOXUNAMOBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O7/c1-6-8-9-15-18(21(26)32-13(3)4)19(24-22(27)23-15)14-11-16(25(28)29)20(31-10-7-2)17(12-14)30-5/h11-13,19H,6-10H2,1-5H3,(H2,23,24,27).
What are the key properties of propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).