N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine

C24H23N9O — CID 156563042

IUPACN-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine
SMILESc1ccc(-c2cc(CNc3ncc(-c4nn[nH]n4)cn3)cc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C24H23N9O/c1-2-6-17(7-3-1)19-10-16(11-20-22(19)28-15-33(20)21-8-4-5-9-34-21)12-25-24-26-13-18(14-27-24)23-29-31-32-30-23/h1-3,6-7,10-11,13-15,21H,4-5,8-9,12H2,(H,25,26,27)(H,29,30,31,32)
InChIKeyPLAPMKMGUUQVGZ-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.98
Rot. Bonds6

About N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine

N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine (PubChem CID 156563042) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine
PubChem CID156563042
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC NameN-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine
SMILESc1ccc(-c2cc(CNc3ncc(-c4nn[nH]n4)cn3)cc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C24H23N9O/c1-2-6-17(7-3-1)19-10-16(11-20-22(19)28-15-33(20)21-8-4-5-9-34-21)12-25-24-26-13-18(14-27-24)23-29-31-32-30-23/h1-3,6-7,10-11,13-15,21H,4-5,8-9,12H2,(H,25,26,27)(H,29,30,31,32)
InChIKeyPLAPMKMGUUQVGZ-UHFFFAOYSA-N
XLogP3.98
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(oxan-2-yl)-7-pyridin-2-ylbenzimidazol-5-amine
CID 156539226
6-N-benzyl-2-N,2-N-dimethyl-9-(oxan-2-yl)purine-2,6-diamine
CID 135367859
[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid
CID 71272416
3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol
CID 89287921
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine
CID 101135603
6-fluoro-1-(oxan-2-yl)benzimidazole
CID 141364724
5-bromo-1-(oxan-2-yl)-3-phenylpyrazole
CID 142770509
7-cycloheptyl-6-(4-phenylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 142838320
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
CID 86694690
2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
CID 11610730
N-[3-(2H-tetrazol-5-yl)phenyl]cyclooctanamine
CID 43732033

Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine (CID 156563042) is N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine is c1ccc(-c2cc(CNc3ncc(-c4nn[nH]n4)cn3)cc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine?
The InChIKey is PLAPMKMGUUQVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O/c1-2-6-17(7-3-1)19-10-16(11-20-22(19)28-15-33(20)21-8-4-5-9-34-21)12-25-24-26-13-18(14-27-24)23-29-31-32-30-23/h1-3,6-7,10-11,13-15,21H,4-5,8-9,12H2,(H,25,26,27)(H,29,30,31,32).
What are the key properties of N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine?
N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine has a molecular weight of 453.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 156563042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).