6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

C13H21F3N4O — CID 80818937

IUPAC6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCOCC(F)(F)F)c1C(C)C
InChIInChI=1S/C13H21F3N4O/c1-4-17-11-10(9(2)3)12(20-8-19-11)18-5-6-21-7-13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,19,20)
InChIKeyBSVWFPCGOMPFAU-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.02
Rot. Bonds8

About 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80818937) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80818937
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCOCC(F)(F)F)c1C(C)C
InChIInChI=1S/C13H21F3N4O/c1-4-17-11-10(9(2)3)12(20-8-19-11)18-5-6-21-7-13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,19,20)
InChIKeyBSVWFPCGOMPFAU-UHFFFAOYSA-N
XLogP3.02
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80818937) is 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is CCNc1ncnc(NCCOCC(F)(F)F)c1C(C)C.
What is the InChIKey of 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is BSVWFPCGOMPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-4-17-11-10(9(2)3)12(20-8-19-11)18-5-6-21-7-13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 306.33 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80818937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).