4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide

C21H23N5O — CID 123851213

IUPAC4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(N)nc(C(C)(C)C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23N5O/c1-21(2,3)20-25-17(16(18(22)23)19(24)26-20)13-9-11-15(12-10-13)27-14-7-5-4-6-8-14/h4-12H,1-3H3,(H3,22,23)(H2,24,25,26)
InChIKeyZJXBDJCICMBXDP-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.10
Rot. Bonds4

About 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide

4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide (PubChem CID 123851213) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide
PubChem CID123851213
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(N)nc(C(C)(C)C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23N5O/c1-21(2,3)20-25-17(16(18(22)23)19(24)26-20)13-9-11-15(12-10-13)27-14-7-5-4-6-8-14/h4-12H,1-3H3,(H3,22,23)(H2,24,25,26)
InChIKeyZJXBDJCICMBXDP-UHFFFAOYSA-N
XLogP4.10
TPSA110.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide?
The IUPAC name of 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide (CID 123851213) is 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide.
What is the SMILES notation for 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide?
The canonical SMILES for 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide is [H]/N=C(\N)c1c(N)nc(C(C)(C)C)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide?
The InChIKey is ZJXBDJCICMBXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-21(2,3)20-25-17(16(18(22)23)19(24)26-20)13-9-11-15(12-10-13)27-14-7-5-4-6-8-14/h4-12H,1-3H3,(H3,22,23)(H2,24,25,26).
What are the key properties of 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide?
4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide has a molecular weight of 361.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide is sourced from PubChem (CID 123851213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).