2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide

C21H31N5O2 — CID 54850590

IUPAC2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
SMILESCc1nc(N)nc(COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1C(=O)NN
InChIInChI=1S/C21H31N5O2/c1-12-17(18(27)26-23)15(25-19(22)24-12)11-28-16-9-8-13(20(2,3)4)10-14(16)21(5,6)7/h8-10H,11,23H2,1-7H3,(H,26,27)(H2,22,24,25)
InChIKeyIRKZXVWEDBJSNE-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.14
Rot. Bonds4

About 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide

2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide (PubChem CID 54850590) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
PubChem CID54850590
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
SMILESCc1nc(N)nc(COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1C(=O)NN
InChIInChI=1S/C21H31N5O2/c1-12-17(18(27)26-23)15(25-19(22)24-12)11-28-16-9-8-13(20(2,3)4)10-14(16)21(5,6)7/h8-10H,11,23H2,1-7H3,(H,26,27)(H2,22,24,25)
InChIKeyIRKZXVWEDBJSNE-UHFFFAOYSA-N
XLogP3.14
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
CID 54850676
2-amino-4-[(2,4-dichlorophenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851529
2-amino-4-[(2-bromo-4-tert-butylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54851170
2-amino-4-[(2,6-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851565
2-amino-4-[(2,4-dimethylphenoxy)methyl]-N-ethyl-6-methylpyrimidine-5-carboxamide
CID 54853917
2-amino-4-[(2,5-dimethylphenoxy)methyl]-N,6-dimethylpyrimidine-5-carboxamide
CID 54853723
2-amino-4-[(4-bromo-2-methylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54850715
ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851778
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2-amino-N-ethyl-4-methyl-6-[(3-methylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54853624
5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 7139278

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide?
The IUPAC name of 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide (CID 54850590) is 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide.
What is the SMILES notation for 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide?
The canonical SMILES for 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide is Cc1nc(N)nc(COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1C(=O)NN.
What is the InChIKey of 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide?
The InChIKey is IRKZXVWEDBJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-12-17(18(27)26-23)15(25-19(22)24-12)11-28-16-9-8-13(20(2,3)4)10-14(16)21(5,6)7/h8-10H,11,23H2,1-7H3,(H,26,27)(H2,22,24,25).
What are the key properties of 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide?
2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide has a molecular weight of 385.51 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide is sourced from PubChem (CID 54850590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).