propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C16H18N4O6 — CID 14801748

IUPACpropan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(N)=O)C(=O)N1
InChIInChI=1S/C16H18N4O6/c1-8(2)26-14(21)12-9(3)18-16(23)19(15(17)22)13(12)10-5-4-6-11(7-10)20(24)25/h4-8,13H,1-3H3,(H2,17,22)(H,18,23)
InChIKeyJTILQSIVPVPOTG-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.97
Rot. Bonds4

About propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14801748) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14801748
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Namepropan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(N)=O)C(=O)N1
InChIInChI=1S/C16H18N4O6/c1-8(2)26-14(21)12-9(3)18-16(23)19(15(17)22)13(12)10-5-4-6-11(7-10)20(24)25/h4-8,13H,1-3H3,(H2,17,22)(H,18,23)
InChIKeyJTILQSIVPVPOTG-UHFFFAOYSA-N
XLogP1.97
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 14801748) is propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(N)=O)C(=O)N1.
What is the InChIKey of propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JTILQSIVPVPOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6/c1-8(2)26-14(21)12-9(3)18-16(23)19(15(17)22)13(12)10-5-4-6-11(7-10)20(24)25/h4-8,13H,1-3H3,(H2,17,22)(H,18,23).
What are the key properties of propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 362.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14801748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).