N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine

C12H22N4 — CID 107445412

IUPACN'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
SMILESCc1nccc(CNCCNC(C)(C)C)n1
InChIInChI=1S/C12H22N4/c1-10-14-6-5-11(16-10)9-13-7-8-15-12(2,3)4/h5-6,13,15H,7-9H2,1-4H3
InChIKeyOBGNUZVMQOOKIF-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.26
Rot. Bonds5

About N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine

N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine (PubChem CID 107445412) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
PubChem CID107445412
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
SMILESCc1nccc(CNCCNC(C)(C)C)n1
InChIInChI=1S/C12H22N4/c1-10-14-6-5-11(16-10)9-13-7-8-15-12(2,3)4/h5-6,13,15H,7-9H2,1-4H3
InChIKeyOBGNUZVMQOOKIF-UHFFFAOYSA-N
XLogP1.26
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.26
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-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
CID 115513579
N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615427
N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyethanamine
CID 106451723
N-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propanamide
CID 62326409
7-methyl-N-[(2-methylpyrimidin-4-yl)methyl]octan-1-amine
CID 62747506
N'-hydroxy-2-[2-[(2-methylpyrimidin-4-yl)methylamino]ethoxy]propanimidamide
CID 114266326
2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 62748782
N-[(2-methylpyrimidin-4-yl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723335
N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide
CID 77030166
2-methyl-2-[[(2-methylpyrimidin-4-yl)methylamino]methyl]butan-1-ol
CID 81419018
2-[(2-methylpyrimidin-4-yl)methylamino]ethyl carbamate
CID 83211810

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine (CID 107445412) is N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine is Cc1nccc(CNCCNC(C)(C)C)n1.
What is the InChIKey of N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is OBGNUZVMQOOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-10-14-6-5-11(16-10)9-13-7-8-15-12(2,3)4/h5-6,13,15H,7-9H2,1-4H3.
What are the key properties of N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine?
N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 222.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 107445412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).