4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine

C19H28N4O — CID 112869732

IUPAC4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(Nc2ccccc2C(C)(C)C)nc(C)n1
InChIInChI=1S/C19H28N4O/c1-14-21-17(20-11-8-12-24-5)13-18(22-14)23-16-10-7-6-9-15(16)19(2,3)4/h6-7,9-10,13H,8,11-12H2,1-5H3,(H2,20,21,22,23)
InChIKeyZUQKLKVTIMYQDK-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.27
Rot. Bonds7

About 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine

4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112869732) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112869732
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(Nc2ccccc2C(C)(C)C)nc(C)n1
InChIInChI=1S/C19H28N4O/c1-14-21-17(20-11-8-12-24-5)13-18(22-14)23-16-10-7-6-9-15(16)19(2,3)4/h6-7,9-10,13H,8,11-12H2,1-5H3,(H2,20,21,22,23)
InChIKeyZUQKLKVTIMYQDK-UHFFFAOYSA-N
XLogP4.27
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine (CID 112869732) is 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine is COCCCNc1cc(Nc2ccccc2C(C)(C)C)nc(C)n1.
What is the InChIKey of 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is ZUQKLKVTIMYQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-14-21-17(20-11-8-12-24-5)13-18(22-14)23-16-10-7-6-9-15(16)19(2,3)4/h6-7,9-10,13H,8,11-12H2,1-5H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine?
4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 328.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-tert-butylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112869732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).