propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate

C25H36ClN3O5 — CID 58777810

IUPACpropan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCOC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36ClN3O5/c1-16(2)33-22(30)20-17(3)27-23(32-8)29(21(20)18-11-9-12-19(26)15-18)14-10-13-28(7)24(31)34-25(4,5)6/h9,11-12,15-16,21H,10,13-14H2,1-8H3
InChIKeyDCFSHMAWYIBJKD-UHFFFAOYSA-N
MW494.03 g/mol
LogP5.18
Rot. Bonds7

About propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate (PubChem CID 58777810) has the molecular formula C25H36ClN3O5 and a molecular weight of 494.03 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
PubChem CID58777810
Molecular FormulaC25H36ClN3O5
Molecular Weight494.03 g/mol
Exact Mass493.23
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCOC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36ClN3O5/c1-16(2)33-22(30)20-17(3)27-23(32-8)29(21(20)18-11-9-12-19(26)15-18)14-10-13-28(7)24(31)34-25(4,5)6/h9,11-12,15-16,21H,10,13-14H2,1-8H3
InChIKeyDCFSHMAWYIBJKD-UHFFFAOYSA-N
XLogP5.18
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate (CID 58777810) is propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate is COC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is DCFSHMAWYIBJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O5/c1-16(2)33-22(30)20-17(3)27-23(32-8)29(21(20)18-11-9-12-19(26)15-18)14-10-13-28(7)24(31)34-25(4,5)6/h9,11-12,15-16,21H,10,13-14H2,1-8H3.
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 494.03 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-chlorophenyl)-2-methoxy-6-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58777810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).