N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine

C21H17Cl2F2N7O — CID 53324506

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)c3nn[nH]n3)c2)n1
InChIInChI=1S/C21H17Cl2F2N7O/c1-33-20-27-17(11-18(28-20)26-8-7-12-5-6-15(22)10-16(12)23)13-3-2-4-14(9-13)21(24,25)19-29-31-32-30-19/h2-6,9-11H,7-8H2,1H3,(H,26,27,28)(H,29,30,31,32)
InChIKeyWJXFPYRZBRXTOU-UHFFFAOYSA-N
MW492.32 g/mol
LogP4.77
Rot. Bonds8

About N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine

N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine (PubChem CID 53324506) has the molecular formula C21H17Cl2F2N7O and a molecular weight of 492.32 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine
PubChem CID53324506
Molecular FormulaC21H17Cl2F2N7O
Molecular Weight492.32 g/mol
Exact Mass491.08
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)c3nn[nH]n3)c2)n1
InChIInChI=1S/C21H17Cl2F2N7O/c1-33-20-27-17(11-18(28-20)26-8-7-12-5-6-15(22)10-16(12)23)13-3-2-4-14(9-13)21(24,25)19-29-31-32-30-19/h2-6,9-11H,7-8H2,1H3,(H,26,27,28)(H,29,30,31,32)
InChIKeyWJXFPYRZBRXTOU-UHFFFAOYSA-N
XLogP4.77
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine (CID 53324506) is N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)c3nn[nH]n3)c2)n1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine?
The InChIKey is WJXFPYRZBRXTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N7O/c1-33-20-27-17(11-18(28-20)26-8-7-12-5-6-15(22)10-16(12)23)13-3-2-4-14(9-13)21(24,25)19-29-31-32-30-19/h2-6,9-11H,7-8H2,1H3,(H,26,27,28)(H,29,30,31,32).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine has a molecular weight of 492.32 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-6-[3-[difluoro(2H-tetrazol-5-yl)methyl]phenyl]-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 53324506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).