3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol

C15H19N5O — CID 148645761

IUPAC3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
SMILES[H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C15H19N5O/c1-15(2,3)20-14-11(13(17)18-8-19-14)12(16)9-5-4-6-10(21)7-9/h4-8,16,21H,1-3H3,(H3,17,18,19,20)/b16-12+
InChIKeyNKXOJZJEEQMXGB-FOWTUZBSSA-N
MW285.35 g/mol
LogP2.39
Rot. Bonds3

About 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol

3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol (PubChem CID 148645761) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol.

Molecular Properties

Compound Name3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
PubChem CID148645761
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
SMILES[H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C15H19N5O/c1-15(2,3)20-14-11(13(17)18-8-19-14)12(16)9-5-4-6-10(21)7-9/h4-8,16,21H,1-3H3,(H3,17,18,19,20)/b16-12+
InChIKeyNKXOJZJEEQMXGB-FOWTUZBSSA-N
XLogP2.39
TPSA107.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol?
The IUPAC name of 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol (CID 148645761) is 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol.
What is the SMILES notation for 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol?
The canonical SMILES for 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol is [H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NC(C)(C)C.
What is the InChIKey of 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol?
The InChIKey is NKXOJZJEEQMXGB-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H19N5O/c1-15(2,3)20-14-11(13(17)18-8-19-14)12(16)9-5-4-6-10(21)7-9/h4-8,16,21H,1-3H3,(H3,17,18,19,20)/b16-12+.
What are the key properties of 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol?
3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol has a molecular weight of 285.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol is sourced from PubChem (CID 148645761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).