N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide

C22H28N6O — CID 19143484

IUPACN'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1
InChIInChI=1S/C22H28N6O/c1-13-2-4-17(5-3-13)21(29)28-27-20-18(23)19(24-12-25-20)26-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16H,6-11,23H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyYYACNGGHSUALEX-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.50
Rot. Bonds5

About N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide

N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 19143484) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID19143484
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1
InChIInChI=1S/C22H28N6O/c1-13-2-4-17(5-3-13)21(29)28-27-20-18(23)19(24-12-25-20)26-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16H,6-11,23H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyYYACNGGHSUALEX-UHFFFAOYSA-N
XLogP3.50
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150707
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19143479
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22541016
N'-[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22545003
N'-[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151744
N'-[5-amino-6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150755
methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19150761
N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 19150636
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150738
N'-(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)-4-methylbenzohydrazide
CID 22543710
N'-[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19143341

Frequently Asked Questions

What is the IUPAC name of N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide (CID 19143484) is N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1.
What is the InChIKey of N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is YYACNGGHSUALEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-13-2-4-17(5-3-13)21(29)28-27-20-18(23)19(24-12-25-20)26-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16H,6-11,23H2,1H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 392.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(1-adamantylamino)-5-aminopyrimidin-4-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 19143484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).