N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide

C21H21N9O — CID 122296448

IUPACN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C21H21N9O/c1-14-23-19(12-20(24-14)29(2)3)25-16-7-9-17(10-8-16)26-21(31)15-5-4-6-18(11-15)30-13-22-27-28-30/h4-13H,1-3H3,(H,26,31)(H,23,24,25)
InChIKeyGBPQVFPWXOHLKC-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.82
Rot. Bonds6

About N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide (PubChem CID 122296448) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide
PubChem CID122296448
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C21H21N9O/c1-14-23-19(12-20(24-14)29(2)3)25-16-7-9-17(10-8-16)26-21(31)15-5-4-6-18(11-15)30-13-22-27-28-30/h4-13H,1-3H3,(H,26,31)(H,23,24,25)
InChIKeyGBPQVFPWXOHLKC-UHFFFAOYSA-N
XLogP2.82
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 50748564
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide
CID 122292555
N-[4-(diethylamino)phenyl]-3-(tetrazol-1-yl)benzamide
CID 22110521
N-[4-(dimethylsulfamoyl)phenyl]-3-(tetrazol-1-yl)benzamide
CID 9494536
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155
4-tert-butyl-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 50748478
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide
CID 122297788
N-(3-acetylphenyl)-3-(tetrazol-1-yl)benzamide
CID 862153
N-(4-bromo-3-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 26363553
3-(tetrazol-1-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 18158615
N-(3-pyrazol-1-ylphenyl)-3-(tetrazol-1-yl)benzamide
CID 55700294
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-fluoropyridine-3-carboxamide
CID 122296492

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide (CID 122296448) is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide is Cc1nc(Nc2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)cc(N(C)C)n1.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide?
The InChIKey is GBPQVFPWXOHLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O/c1-14-23-19(12-20(24-14)29(2)3)25-16-7-9-17(10-8-16)26-21(31)15-5-4-6-18(11-15)30-13-22-27-28-30/h4-13H,1-3H3,(H,26,31)(H,23,24,25).
What are the key properties of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide?
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide has a molecular weight of 415.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 122296448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).