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

C18H22Cl2N2O3 — CID 110843019

IUPACpropan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2Cl)NC(=O)N1
InChIInChI=1S/C18H22Cl2N2O3/c1-4-5-9-13-14(17(23)25-10(2)3)16(22-18(24)21-13)11-7-6-8-12(19)15(11)20/h6-8,10,16H,4-5,9H2,1-3H3,(H2,21,22,24)
InChIKeyLLSGMQGCIRABSX-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.74
Rot. Bonds6

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

propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843019) has the molecular formula C18H22Cl2N2O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843019
Molecular FormulaC18H22Cl2N2O3
Molecular Weight385.29 g/mol
Exact Mass384.10
IUPAC Namepropan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2Cl)NC(=O)N1
InChIInChI=1S/C18H22Cl2N2O3/c1-4-5-9-13-14(17(23)25-10(2)3)16(22-18(24)21-13)11-7-6-8-12(19)15(11)20/h6-8,10,16H,4-5,9H2,1-3H3,(H2,21,22,24)
InChIKeyLLSGMQGCIRABSX-UHFFFAOYSA-N
XLogP4.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843019) is propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2Cl)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LLSGMQGCIRABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3/c1-4-5-9-13-14(17(23)25-10(2)3)16(22-18(24)21-13)11-7-6-8-12(19)15(11)20/h6-8,10,16H,4-5,9H2,1-3H3,(H2,21,22,24).
What are the key properties of propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.29 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).