6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine

C26H25N7O — CID 151371410

IUPAC6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1-c1nn[nH]n1
InChIInChI=1S/C26H25N7O/c1-3-34-24-14-20(10-11-22(24)26-30-32-33-31-26)23-15-25(29-16-28-23)27-13-12-18-8-9-19-6-4-5-7-21(19)17(18)2/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,28,29)(H,30,31,32,33)
InChIKeyOQNGEEGUVKMLOA-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.84
Rot. Bonds8

About 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine

6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine (PubChem CID 151371410) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine
PubChem CID151371410
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1-c1nn[nH]n1
InChIInChI=1S/C26H25N7O/c1-3-34-24-14-20(10-11-22(24)26-30-32-33-31-26)23-15-25(29-16-28-23)27-13-12-18-8-9-19-6-4-5-7-21(19)17(18)2/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,28,29)(H,30,31,32,33)
InChIKeyOQNGEEGUVKMLOA-UHFFFAOYSA-N
XLogP4.84
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine (CID 151371410) is 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine is CCOc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1-c1nn[nH]n1.
What is the InChIKey of 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine?
The InChIKey is OQNGEEGUVKMLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-3-34-24-14-20(10-11-22(24)26-30-32-33-31-26)23-15-25(29-16-28-23)27-13-12-18-8-9-19-6-4-5-7-21(19)17(18)2/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,28,29)(H,30,31,32,33).
What are the key properties of 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine?
6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine has a molecular weight of 451.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]-N-[2-(1-methylnaphthalen-2-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 151371410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).