N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine

C12H18ClN3O — CID 123952920

IUPACN-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine
SMILESCCOC=Cc1cnc(Cl)nc1NC(C)(C)C
InChIInChI=1S/C12H18ClN3O/c1-5-17-7-6-9-8-14-11(13)15-10(9)16-12(2,3)4/h6-8H,5H2,1-4H3,(H,14,15,16)
InChIKeyMJNDBZIMQYABLX-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.35
Rot. Bonds4

About N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine

N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine (PubChem CID 123952920) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine
PubChem CID123952920
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine
SMILESCCOC=Cc1cnc(Cl)nc1NC(C)(C)C
InChIInChI=1S/C12H18ClN3O/c1-5-17-7-6-9-8-14-11(13)15-10(9)16-12(2,3)4/h6-8H,5H2,1-4H3,(H,14,15,16)
InChIKeyMJNDBZIMQYABLX-UHFFFAOYSA-N
XLogP3.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine?
The IUPAC name of N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine (CID 123952920) is N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine.
What is the SMILES notation for N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine?
The canonical SMILES for N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine is CCOC=Cc1cnc(Cl)nc1NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine?
The InChIKey is MJNDBZIMQYABLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-5-17-7-6-9-8-14-11(13)15-10(9)16-12(2,3)4/h6-8H,5H2,1-4H3,(H,14,15,16).
What are the key properties of N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine?
N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine has a molecular weight of 255.75 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine is sourced from PubChem (CID 123952920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).