4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine

C79H137N15O2 — CID 160551360

IUPAC4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1ncccn1.CC(C)c1cncnc1.CNc1ncc(C(C)C)cn1.Cn1cc(C(C)(C)C)ccc1=O.Cn1ccc(C(C)(C)C)cc1=O
InChIInChI=1S/2C10H15NO.C8H13N3.4C8H12N2.C7H10N2.6C2H6/c1-10(2,3)8-5-6-11(4)9(12)7-8;1-10(2,3)8-5-6-9(12)11(4)7-8;1-6(2)7-4-10-8(9-3)11-5-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-6(2)7-3-8-5-9-4-7;6*1-2/h2*5-7H,1-4H3;4-6H,1-3H3,(H,9,10,11);4*4-6H,1-3H3;3-6H,1-2H3;6*1-2H3
InChIKeyQYCPLRZTKCSWCH-UHFFFAOYSA-N
MW1329.07 g/mol
LogP19.86
Rot. Bonds3

About 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine

4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine (PubChem CID 160551360) has the molecular formula C79H137N15O2 and a molecular weight of 1329.07 g/mol. Its IUPAC name is 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine
PubChem CID160551360
Molecular FormulaC79H137N15O2
Molecular Weight1329.07 g/mol
Exact Mass1328.11
IUPAC Name4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1ncccn1.CC(C)c1cncnc1.CNc1ncc(C(C)C)cn1.Cn1cc(C(C)(C)C)ccc1=O.Cn1ccc(C(C)(C)C)cc1=O
InChIInChI=1S/2C10H15NO.C8H13N3.4C8H12N2.C7H10N2.6C2H6/c1-10(2,3)8-5-6-11(4)9(12)7-8;1-10(2,3)8-5-6-9(12)11(4)7-8;1-6(2)7-4-10-8(9-3)11-5-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-6(2)7-3-8-5-9-4-7;6*1-2/h2*5-7H,1-4H3;4-6H,1-3H3,(H,9,10,11);4*4-6H,1-3H3;3-6H,1-2H3;6*1-2H3
InChIKeyQYCPLRZTKCSWCH-UHFFFAOYSA-N
XLogP19.86
TPSA210.71 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.07
LogP ≤ 519.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine?
The IUPAC name of 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine (CID 160551360) is 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine?
The canonical SMILES for 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine is CC.CC.CC.CC.CC.CC.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1ncccn1.CC(C)c1cncnc1.CNc1ncc(C(C)C)cn1.Cn1cc(C(C)(C)C)ccc1=O.Cn1ccc(C(C)(C)C)cc1=O.
What is the InChIKey of 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine?
The InChIKey is QYCPLRZTKCSWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15NO.C8H13N3.4C8H12N2.C7H10N2.6C2H6/c1-10(2,3)8-5-6-11(4)9(12)7-8;1-10(2,3)8-5-6-9(12)11(4)7-8;1-6(2)7-4-10-8(9-3)11-5-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-6(2)7-3-8-5-9-4-7;6*1-2/h2*5-7H,1-4H3;4-6H,1-3H3,(H,9,10,11);4*4-6H,1-3H3;3-6H,1-2H3;6*1-2H3.
What are the key properties of 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine?
4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine has a molecular weight of 1329.07 g/mol, XLogP of 19.86, 3 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine is sourced from PubChem (CID 160551360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).