N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine

C18H26N4 — CID 117212175

IUPACN'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine
SMILESCc1ccc(-c2ncc(NCCCN)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C18H26N4/c1-13-6-8-14(9-7-13)17-21-12-15(20-11-5-10-19)16(22-17)18(2,3)4/h6-9,12,20H,5,10-11,19H2,1-4H3
InChIKeyVKAWVDBABNROOY-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.51
Rot. Bonds5

About N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine

N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine (PubChem CID 117212175) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine
PubChem CID117212175
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC NameN'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine
SMILESCc1ccc(-c2ncc(NCCCN)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C18H26N4/c1-13-6-8-14(9-7-13)17-21-12-15(20-11-5-10-19)16(22-17)18(2,3)4/h6-9,12,20H,5,10-11,19H2,1-4H3
InChIKeyVKAWVDBABNROOY-UHFFFAOYSA-N
XLogP3.51
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]propane-1,3-diamine
CID 117212185
N'-[2-(4-chlorophenyl)-4-methylpyrimidin-5-yl]ethane-1,2-diamine
CID 117212352
N'-[4-cyclobutyl-2-(4-methylphenyl)pyrimidin-5-yl]ethane-1,2-diamine
CID 117211527
N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine
CID 117211758
N'-[2-methyl-4-(4-methylphenyl)pyrimidin-5-yl]ethane-1,2-diamine
CID 117211279
4-[5-(2-aminoethylamino)-4-propan-2-ylpyrimidin-2-yl]phenol
CID 136934593
N'-[2-(3-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine
CID 117212373
N'-(2-phenyl-4-propan-2-ylpyrimidin-5-yl)ethane-1,2-diamine
CID 117212070
N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine
CID 117224560
N'-[2-(4-methoxyphenyl)-4,6-dimethylpyrimidin-5-yl]propane-1,3-diamine
CID 117212536
N'-(4-methyl-3-pyridinyl)propane-1,3-diamine
CID 66273701
5-(3-aminopropylamino)-6-methyl-1H-pyrimidin-2-one
CID 117211415

Frequently Asked Questions

What is the IUPAC name of N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine (CID 117212175) is N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine is Cc1ccc(-c2ncc(NCCCN)c(C(C)(C)C)n2)cc1.
What is the InChIKey of N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine?
The InChIKey is VKAWVDBABNROOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-13-6-8-14(9-7-13)17-21-12-15(20-11-5-10-19)16(22-17)18(2,3)4/h6-9,12,20H,5,10-11,19H2,1-4H3.
What are the key properties of N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine?
N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine has a molecular weight of 298.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-tert-butyl-2-(4-methylphenyl)pyrimidin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 117212175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).