N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine

C21H19N9O — CID 117077959

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4)n3)cc2)n1
InChIInChI=1S/C21H19N9O/c1-12-19(15-10-23-24-11-15)20(29-31-12)18-8-9-22-21(27-18)26-16-4-6-17(7-5-16)30-14(3)25-13(2)28-30/h4-11H,1-3H3,(H,23,24)(H,22,26,27)
InChIKeyODHCQXUVXIVPKE-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.77
Rot. Bonds5

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine (PubChem CID 117077959) has the molecular formula C21H19N9O and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
PubChem CID117077959
Molecular FormulaC21H19N9O
Molecular Weight413.45 g/mol
Exact Mass413.17
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4)n3)cc2)n1
InChIInChI=1S/C21H19N9O/c1-12-19(15-10-23-24-11-15)20(29-31-12)18-8-9-22-21(27-18)26-16-4-6-17(7-5-16)30-14(3)25-13(2)28-30/h4-11H,1-3H3,(H,23,24)(H,22,26,27)
InChIKeyODHCQXUVXIVPKE-UHFFFAOYSA-N
XLogP3.77
TPSA123.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
CID 117077955
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077954
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077986
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 117078792
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine
CID 117078133
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077984
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 25221138
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 117078370
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pyrimidin-2-amine
CID 166661322
4-[4-(aminomethyl)-3-methylphenyl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 135294650
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine (CID 117077959) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4)n3)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
The InChIKey is ODHCQXUVXIVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O/c1-12-19(15-10-23-24-11-15)20(29-31-12)18-8-9-22-21(27-18)26-16-4-6-17(7-5-16)30-14(3)25-13(2)28-30/h4-11H,1-3H3,(H,23,24)(H,22,26,27).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine has a molecular weight of 413.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 117077959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).