2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane

C35H72N4O5S — CID 143793092

IUPAC2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane
SMILESC=O.CC.CCC(C)C.COC(C)(C)C.CSCCCNc1nc(C(C)(C)C)ncc1C.C[C@@H]1C[C@H](C)CN(C=O)C1.O=CO
InChIInChI=1S/C13H23N3S.C8H15NO.C5H12O.C5H12.C2H6.CH2O2.CH2O/c1-10-9-15-12(13(2,3)4)16-11(10)14-7-6-8-17-5;1-7-3-8(2)5-9(4-7)6-10;1-5(2,3)6-4;1-4-5(2)3;1-2;2-1-3;1-2/h9H,6-8H2,1-5H3,(H,14,15,16);6-8H,3-5H2,1-2H3;1-4H3;5H,4H2,1-3H3;1-2H3;1H,(H,2,3);1H2/t;7-,8+;;;;;
InChIKeyYZJBRJAIMIAMOL-OCQPOEOTSA-N
MW661.05 g/mol
LogP8.39
Rot. Bonds7

About 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane

2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane (PubChem CID 143793092) has the molecular formula C35H72N4O5S and a molecular weight of 661.05 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane
PubChem CID143793092
Molecular FormulaC35H72N4O5S
Molecular Weight661.05 g/mol
Exact Mass660.52
IUPAC Name2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane
SMILESC=O.CC.CCC(C)C.COC(C)(C)C.CSCCCNc1nc(C(C)(C)C)ncc1C.C[C@@H]1C[C@H](C)CN(C=O)C1.O=CO
InChIInChI=1S/C13H23N3S.C8H15NO.C5H12O.C5H12.C2H6.CH2O2.CH2O/c1-10-9-15-12(13(2,3)4)16-11(10)14-7-6-8-17-5;1-7-3-8(2)5-9(4-7)6-10;1-5(2,3)6-4;1-4-5(2)3;1-2;2-1-3;1-2/h9H,6-8H2,1-5H3,(H,14,15,16);6-8H,3-5H2,1-2H3;1-4H3;5H,4H2,1-3H3;1-2H3;1H,(H,2,3);1H2/t;7-,8+;;;;;
InChIKeyYZJBRJAIMIAMOL-OCQPOEOTSA-N
XLogP8.39
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.05
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane?
The IUPAC name of 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane (CID 143793092) is 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane.
What is the SMILES notation for 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane?
The canonical SMILES for 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane is C=O.CC.CCC(C)C.COC(C)(C)C.CSCCCNc1nc(C(C)(C)C)ncc1C.C[C@@H]1C[C@H](C)CN(C=O)C1.O=CO.
What is the InChIKey of 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane?
The InChIKey is YZJBRJAIMIAMOL-OCQPOEOTSA-N. The full InChI is InChI=1S/C13H23N3S.C8H15NO.C5H12O.C5H12.C2H6.CH2O2.CH2O/c1-10-9-15-12(13(2,3)4)16-11(10)14-7-6-8-17-5;1-7-3-8(2)5-9(4-7)6-10;1-5(2,3)6-4;1-4-5(2)3;1-2;2-1-3;1-2/h9H,6-8H2,1-5H3,(H,14,15,16);6-8H,3-5H2,1-2H3;1-4H3;5H,4H2,1-3H3;1-2H3;1H,(H,2,3);1H2/t;7-,8+;;;;;.
What are the key properties of 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane?
2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane has a molecular weight of 661.05 g/mol, XLogP of 8.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine;(3S,5R)-3,5-dimethylpiperidine-1-carbaldehyde;ethane;formaldehyde;formic acid;2-methoxy-2-methylpropane;2-methylbutane is sourced from PubChem (CID 143793092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).