2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine

C24H24ClN3O — CID 142127173

IUPAC2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine
SMILESCCC1CC(C)=C(Nc2cc(C)nc(-c3ccc(Cl)cc3)n2)C=C1c1ccco1
InChIInChI=1S/C24H24ClN3O/c1-4-17-12-15(2)21(14-20(17)22-6-5-11-29-22)27-23-13-16(3)26-24(28-23)18-7-9-19(25)10-8-18/h5-11,13-14,17H,4,12H2,1-3H3,(H,26,27,28)
InChIKeyOSVGJRNGDZFKFB-UHFFFAOYSA-N
MW405.93 g/mol
LogP6.90
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine

2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine (PubChem CID 142127173) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine
PubChem CID142127173
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC Name2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine
SMILESCCC1CC(C)=C(Nc2cc(C)nc(-c3ccc(Cl)cc3)n2)C=C1c1ccco1
InChIInChI=1S/C24H24ClN3O/c1-4-17-12-15(2)21(14-20(17)22-6-5-11-29-22)27-23-13-16(3)26-24(28-23)18-7-9-19(25)10-8-18/h5-11,13-14,17H,4,12H2,1-3H3,(H,26,27,28)
InChIKeyOSVGJRNGDZFKFB-UHFFFAOYSA-N
XLogP6.90
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine (CID 142127173) is 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine is CCC1CC(C)=C(Nc2cc(C)nc(-c3ccc(Cl)cc3)n2)C=C1c1ccco1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine?
The InChIKey is OSVGJRNGDZFKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-4-17-12-15(2)21(14-20(17)22-6-5-11-29-22)27-23-13-16(3)26-24(28-23)18-7-9-19(25)10-8-18/h5-11,13-14,17H,4,12H2,1-3H3,(H,26,27,28).
What are the key properties of 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine?
2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine has a molecular weight of 405.93 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-ethyl-5-(furan-2-yl)-2-methylcyclohexa-1,5-dien-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 142127173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).