2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

C22H25N7O — CID 56658717

IUPAC2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIInChI=1S/C22H25N7O/c1-15(2)7-8-29-13-19(12-26-29)22(20(30)28(3)21(23)27-22)18-6-4-5-16(9-18)17-10-24-14-25-11-17/h4-6,9-15H,7-8H2,1-3H3,(H2,23,27)
InChIKeyDUYKHVPWTFUMKA-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.42
Rot. Bonds6

About 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (PubChem CID 56658717) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
PubChem CID56658717
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIInChI=1S/C22H25N7O/c1-15(2)7-8-29-13-19(12-26-29)22(20(30)28(3)21(23)27-22)18-6-4-5-16(9-18)17-10-24-14-25-11-17/h4-6,9-15H,7-8H2,1-3H3,(H2,23,27)
InChIKeyDUYKHVPWTFUMKA-UHFFFAOYSA-N
XLogP2.42
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (CID 56658717) is 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1.
What is the InChIKey of 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The InChIKey is DUYKHVPWTFUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15(2)7-8-29-13-19(12-26-29)22(20(30)28(3)21(23)27-22)18-6-4-5-16(9-18)17-10-24-14-25-11-17/h4-6,9-15H,7-8H2,1-3H3,(H2,23,27).
What are the key properties of 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one has a molecular weight of 403.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is sourced from PubChem (CID 56658717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).