propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C16H19ClN2O3 — CID 14801742

IUPACpropan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC1=NC(c2cccc(Cl)c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C16H19ClN2O3/c1-9(2)22-15(20)13-10(3)18-16(21-4)19-14(13)11-6-5-7-12(17)8-11/h5-9,14H,1-4H3,(H,18,19)
InChIKeyZMANFJNGHPIFMK-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.21
Rot. Bonds3

About propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14801742) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14801742
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC1=NC(c2cccc(Cl)c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C16H19ClN2O3/c1-9(2)22-15(20)13-10(3)18-16(21-4)19-14(13)11-6-5-7-12(17)8-11/h5-9,14H,1-4H3,(H,18,19)
InChIKeyZMANFJNGHPIFMK-UHFFFAOYSA-N
XLogP3.21
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 14801742) is propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate is COC1=NC(c2cccc(Cl)c2)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZMANFJNGHPIFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-9(2)22-15(20)13-10(3)18-16(21-4)19-14(13)11-6-5-7-12(17)8-11/h5-9,14H,1-4H3,(H,18,19).
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14801742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).