4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine

C24H24N6O2 — CID 141304808

IUPAC4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccc(OC3CCOCC3)cc2)nc(Nc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C24H24N6O2/c1-5-20(6-2-18(1)15-30-17-25-16-27-30)28-24-26-12-9-23(29-24)19-3-7-21(8-4-19)32-22-10-13-31-14-11-22/h1-9,12,16-17,22H,10-11,13-15H2,(H,26,28,29)
InChIKeyLHFOQIAJEFRQBC-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.08
Rot. Bonds7

About 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine

4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 141304808) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
PubChem CID141304808
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccc(OC3CCOCC3)cc2)nc(Nc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C24H24N6O2/c1-5-20(6-2-18(1)15-30-17-25-16-27-30)28-24-26-12-9-23(29-24)19-3-7-21(8-4-19)32-22-10-13-31-14-11-22/h1-9,12,16-17,22H,10-11,13-15H2,(H,26,28,29)
InChIKeyLHFOQIAJEFRQBC-UHFFFAOYSA-N
XLogP4.08
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304812
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304825
N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304810
3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol
CID 141304779
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
N-(3-nitrosophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 89267386
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
CID 59491569
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine (CID 141304808) is 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine is c1cc(-c2ccc(OC3CCOCC3)cc2)nc(Nc2ccc(Cn3cncn3)cc2)n1.
What is the InChIKey of 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is LHFOQIAJEFRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-5-20(6-2-18(1)15-30-17-25-16-27-30)28-24-26-12-9-23(29-24)19-3-7-21(8-4-19)32-22-10-13-31-14-11-22/h1-9,12,16-17,22H,10-11,13-15H2,(H,26,28,29).
What are the key properties of 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 428.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141304808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).