2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine

C16H30N4 — CID 80986702

IUPAC2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine
SMILESCCCCCC(C)Nc1nc(C(C)(C)C)nc(N)c1C
InChIInChI=1S/C16H30N4/c1-7-8-9-10-11(2)18-14-12(3)13(17)19-15(20-14)16(4,5)6/h11H,7-10H2,1-6H3,(H3,17,18,19,20)
InChIKeyCBHODGLREUDFQP-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.05
Rot. Bonds6

About 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine (PubChem CID 80986702) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine
PubChem CID80986702
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine
SMILESCCCCCC(C)Nc1nc(C(C)(C)C)nc(N)c1C
InChIInChI=1S/C16H30N4/c1-7-8-9-10-11(2)18-14-12(3)13(17)19-15(20-14)16(4,5)6/h11H,7-10H2,1-6H3,(H3,17,18,19,20)
InChIKeyCBHODGLREUDFQP-UHFFFAOYSA-N
XLogP4.05
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.05
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

5-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]pentan-2-ol
CID 106138122
6-hydrazinyl-2,5-dimethyl-N-octan-2-ylpyrimidin-4-amine
CID 80897483
1-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]propan-2-ol
CID 80993136
4-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]pentan-1-ol
CID 80852682
6-N,2-diethyl-5-methyl-4-N-octan-2-ylpyrimidine-4,6-diamine
CID 80987059
2-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]-3-methoxypropan-1-ol
CID 106198680
4-N,4-N-dibutyl-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80976041
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
CID 83186603
2-[[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 106258482
3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine
CID 65276939
2-tert-butyl-5-methyl-4-N-[2-(3-methylbutoxy)ethyl]pyrimidine-4,6-diamine
CID 80984364
2-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]ethanol
CID 80981481

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine (CID 80986702) is 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine is CCCCCC(C)Nc1nc(C(C)(C)C)nc(N)c1C.
What is the InChIKey of 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine?
The InChIKey is CBHODGLREUDFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-7-8-9-10-11(2)18-14-12(3)13(17)19-15(20-14)16(4,5)6/h11H,7-10H2,1-6H3,(H3,17,18,19,20).
What are the key properties of 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80986702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).