propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate

C20H28ClN3O2 — CID 58777812

IUPACpropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate
SMILESCNCCCN1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1
InChIInChI=1S/C20H28ClN3O2/c1-13(2)26-20(25)18-14(3)23-15(4)24(11-7-10-22-5)19(18)16-8-6-9-17(21)12-16/h6,8-9,12-13,19,22H,7,10-11H2,1-5H3
InChIKeyZTIWYRDAFZNLED-UHFFFAOYSA-N
MW377.92 g/mol
LogP3.95
Rot. Bonds7

About propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate (PubChem CID 58777812) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate
PubChem CID58777812
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate
SMILESCNCCCN1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1
InChIInChI=1S/C20H28ClN3O2/c1-13(2)26-20(25)18-14(3)23-15(4)24(11-7-10-22-5)19(18)16-8-6-9-17(21)12-16/h6,8-9,12-13,19,22H,7,10-11H2,1-5H3
InChIKeyZTIWYRDAFZNLED-UHFFFAOYSA-N
XLogP3.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate (CID 58777812) is propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate is CNCCCN1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is ZTIWYRDAFZNLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-13(2)26-20(25)18-14(3)23-15(4)24(11-7-10-22-5)19(18)16-8-6-9-17(21)12-16/h6,8-9,12-13,19,22H,7,10-11H2,1-5H3.
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 377.92 g/mol, XLogP of 3.95, 7 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)-2,6-dimethyl-3-[3-(methylamino)propyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58777812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).