5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

C19H21F6N5O — CID 87621675

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(NCCCN2CCOCC2)n1
InChIInChI=1S/C19H21F6N5O/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)15-11-28-17(26)29-16(15)27-2-1-3-30-4-6-31-7-5-30/h8-11H,1-7H2,(H3,26,27,28,29)
InChIKeyVIBXNXQHBCGKJR-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.90
Rot. Bonds6

About 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 87621675) has the molecular formula C19H21F6N5O and a molecular weight of 449.40 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
PubChem CID87621675
Molecular FormulaC19H21F6N5O
Molecular Weight449.40 g/mol
Exact Mass449.17
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(NCCCN2CCOCC2)n1
InChIInChI=1S/C19H21F6N5O/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)15-11-28-17(26)29-16(15)27-2-1-3-30-4-6-31-7-5-30/h8-11H,1-7H2,(H3,26,27,28,29)
InChIKeyVIBXNXQHBCGKJR-UHFFFAOYSA-N
XLogP3.90
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine (CID 87621675) is 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(NCCCN2CCOCC2)n1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is VIBXNXQHBCGKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N5O/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)15-11-28-17(26)29-16(15)27-2-1-3-30-4-6-31-7-5-30/h8-11H,1-7H2,(H3,26,27,28,29).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 449.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).