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

C25H36ClN3O4 — CID 58777815

IUPACpropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36ClN3O4/c1-16(2)32-23(30)21-17(3)27-18(4)29(22(21)19-11-9-12-20(26)15-19)14-10-13-28(8)24(31)33-25(5,6)7/h9,11-12,15-16,22H,10,13-14H2,1-8H3
InChIKeyWIWDQYQEVULUTD-UHFFFAOYSA-N
MW478.03 g/mol
LogP5.60
Rot. Bonds7

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

propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate (PubChem CID 58777815) has the molecular formula C25H36ClN3O4 and a molecular weight of 478.03 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
PubChem CID58777815
Molecular FormulaC25H36ClN3O4
Molecular Weight478.03 g/mol
Exact Mass477.24
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36ClN3O4/c1-16(2)32-23(30)21-17(3)27-18(4)29(22(21)19-11-9-12-20(26)15-19)14-10-13-28(8)24(31)33-25(5,6)7/h9,11-12,15-16,22H,10,13-14H2,1-8H3
InChIKeyWIWDQYQEVULUTD-UHFFFAOYSA-N
XLogP5.60
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate (CID 58777815) is propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-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)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate is CC1=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)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is WIWDQYQEVULUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O4/c1-16(2)32-23(30)21-17(3)27-18(4)29(22(21)19-11-9-12-20(26)15-19)14-10-13-28(8)24(31)33-25(5,6)7/h9,11-12,15-16,22H,10,13-14H2,1-8H3.
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 478.03 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58777815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).