2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine

C13H18ClN3 — CID 106223105

IUPAC2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
SMILESC#CCCCNc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C13H18ClN3/c1-5-6-7-8-15-11-9-10(14)16-12(17-11)13(2,3)4/h1,9H,6-8H2,2-4H3,(H,15,16,17)
InChIKeyNIYZAGOWGDSOMU-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.25
Rot. Bonds4

About 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine

2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine (PubChem CID 106223105) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
PubChem CID106223105
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
SMILESC#CCCCNc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C13H18ClN3/c1-5-6-7-8-15-11-9-10(14)16-12(17-11)13(2,3)4/h1,9H,6-8H2,2-4H3,(H,15,16,17)
InChIKeyNIYZAGOWGDSOMU-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol
CID 106842915
6-chloro-N-pent-4-ynyl-4-(trifluoromethyl)pyridin-2-amine
CID 106223110
2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid
CID 106222382
2-tert-butyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80948792
6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine
CID 106223074
2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid
CID 106213782
ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
CID 80951372
2-tert-butyl-6-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 80945888
2-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106341655
2-tert-butyl-6-chloro-N-(4-imidazol-1-ylbutyl)pyrimidin-4-amine
CID 80946117
N,2-ditert-butyl-6-chloropyrimidin-4-amine
CID 80948203
N-(2-but-3-enoxyethyl)-2-tert-butyl-6-chloropyrimidin-4-amine
CID 106405828

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine (CID 106223105) is 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine is C#CCCCNc1cc(Cl)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine?
The InChIKey is NIYZAGOWGDSOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-5-6-7-8-15-11-9-10(14)16-12(17-11)13(2,3)4/h1,9H,6-8H2,2-4H3,(H,15,16,17).
What are the key properties of 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine?
2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine has a molecular weight of 251.76 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine is sourced from PubChem (CID 106223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).