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

C25H25N5O2 — CID 141304812

IUPACN-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
SMILESc1cn(Cc2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)cc4)n3)cc2)cn1
InChIInChI=1S/C25H25N5O2/c1-5-21(6-2-19(1)17-30-14-13-26-18-30)28-25-27-12-9-24(29-25)20-3-7-22(8-4-20)32-23-10-15-31-16-11-23/h1-9,12-14,18,23H,10-11,15-17H2,(H,27,28,29)
InChIKeyVJMHVYLHXSWFDH-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.69
Rot. Bonds7

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

N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine (PubChem CID 141304812) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
PubChem CID141304812
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
SMILESc1cn(Cc2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)cc4)n3)cc2)cn1
InChIInChI=1S/C25H25N5O2/c1-5-21(6-2-19(1)17-30-14-13-26-18-30)28-25-27-12-9-24(29-25)20-3-7-22(8-4-20)32-23-10-15-31-16-11-23/h1-9,12-14,18,23H,10-11,15-17H2,(H,27,28,29)
InChIKeyVJMHVYLHXSWFDH-UHFFFAOYSA-N
XLogP4.69
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141304808
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-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 67114658

Frequently Asked Questions

What is the IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine (CID 141304812) is N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine is c1cn(Cc2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)cc4)n3)cc2)cn1.
What is the InChIKey of N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The InChIKey is VJMHVYLHXSWFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-5-21(6-2-19(1)17-30-14-13-26-18-30)28-25-27-12-9-24(29-25)20-3-7-22(8-4-20)32-23-10-15-31-16-11-23/h1-9,12-14,18,23H,10-11,15-17H2,(H,27,28,29).
What are the key properties of N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine has a molecular weight of 427.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).