6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one

C27H30ClN3O3 — CID 159672662

IUPAC6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCC(CC)C(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(OCC4CC4)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C27H30ClN3O3/c1-3-19(4-2)24(32)14-8-17-7-13-23(28)22(15-17)26-29-25(30-27(33)31-26)20-9-11-21(12-10-20)34-16-18-5-6-18/h7,9-13,15,18-19H,3-6,8,14,16H2,1-2H3,(H,29,30,31,33)
InChIKeyMUERSJBNRMMOQW-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.88
Rot. Bonds11

About 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one

6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 159672662) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID159672662
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCC(CC)C(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(OCC4CC4)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C27H30ClN3O3/c1-3-19(4-2)24(32)14-8-17-7-13-23(28)22(15-17)26-29-25(30-27(33)31-26)20-9-11-21(12-10-20)34-16-18-5-6-18/h7,9-13,15,18-19H,3-6,8,14,16H2,1-2H3,(H,29,30,31,33)
InChIKeyMUERSJBNRMMOQW-UHFFFAOYSA-N
XLogP5.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one (CID 159672662) is 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one is CCC(CC)C(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(OCC4CC4)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is MUERSJBNRMMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-3-19(4-2)24(32)14-8-17-7-13-23(28)22(15-17)26-29-25(30-27(33)31-26)20-9-11-21(12-10-20)34-16-18-5-6-18/h7,9-13,15,18-19H,3-6,8,14,16H2,1-2H3,(H,29,30,31,33).
What are the key properties of 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 480.01 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 159672662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).