N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine

C13H20ClN3 — CID 106196201

IUPACN-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
SMILESC=CCCNc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H20ClN3/c1-6-7-8-15-11-9(2)10(14)16-12(17-11)13(3,4)5/h6H,1,7-8H2,2-5H3,(H,15,16,17)
InChIKeyRBYKRPADKWJDLA-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.72
Rot. Bonds4

About N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine

N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine (PubChem CID 106196201) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
PubChem CID106196201
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC NameN-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
SMILESC=CCCNc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H20ClN3/c1-6-7-8-15-11-9(2)10(14)16-12(17-11)13(3,4)5/h6H,1,7-8H2,2-5H3,(H,15,16,17)
InChIKeyRBYKRPADKWJDLA-UHFFFAOYSA-N
XLogP3.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine?
The IUPAC name of N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine (CID 106196201) is N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine?
The canonical SMILES for N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine is C=CCCNc1nc(C(C)(C)C)nc(Cl)c1C.
What is the InChIKey of N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine?
The InChIKey is RBYKRPADKWJDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-6-7-8-15-11-9(2)10(14)16-12(17-11)13(3,4)5/h6H,1,7-8H2,2-5H3,(H,15,16,17).
What are the key properties of N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine?
N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine has a molecular weight of 253.78 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine is sourced from PubChem (CID 106196201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).