4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine

C16H18F3N5O — CID 147808602

IUPAC4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C16H18F3N5O/c1-15(2,3)24-14-11(13(21)22-8-23-14)12(20)9-4-6-10(7-5-9)25-16(17,18)19/h4-8,20H,1-3H3,(H3,21,22,23,24)/b20-12+
InChIKeyHMXMJDVBNDKDBV-UDWIEESQSA-N
MW353.35 g/mol
LogP3.58
Rot. Bonds4

About 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine

4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine (PubChem CID 147808602) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
PubChem CID147808602
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C16H18F3N5O/c1-15(2,3)24-14-11(13(21)22-8-23-14)12(20)9-4-6-10(7-5-9)25-16(17,18)19/h4-8,20H,1-3H3,(H3,21,22,23,24)/b20-12+
InChIKeyHMXMJDVBNDKDBV-UDWIEESQSA-N
XLogP3.58
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.58
H-Bond Donors ≤ 53
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 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine (CID 147808602) is 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1c(N)ncnc1NC(C)(C)C.
What is the InChIKey of 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?
The InChIKey is HMXMJDVBNDKDBV-UDWIEESQSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-15(2,3)24-14-11(13(21)22-8-23-14)12(20)9-4-6-10(7-5-9)25-16(17,18)19/h4-8,20H,1-3H3,(H3,21,22,23,24)/b20-12+.
What are the key properties of 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?
4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 353.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 147808602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).