4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

C27H25F3N4O2 — CID 53258400

IUPAC4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCOc1ccc2cc(-c3ccnc(NCc4cccc(C(F)(F)F)c4)n3)cc(N3CCOCC3)c2c1
InChIInChI=1S/C27H25F3N4O2/c1-35-22-6-5-19-14-20(15-25(23(19)16-22)34-9-11-36-12-10-34)24-7-8-31-26(33-24)32-17-18-3-2-4-21(13-18)27(28,29)30/h2-8,13-16H,9-12,17H2,1H3,(H,31,32,33)
InChIKeyMBWUDRYNGHSLPK-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.77
Rot. Bonds6

About 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 53258400) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID53258400
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCOc1ccc2cc(-c3ccnc(NCc4cccc(C(F)(F)F)c4)n3)cc(N3CCOCC3)c2c1
InChIInChI=1S/C27H25F3N4O2/c1-35-22-6-5-19-14-20(15-25(23(19)16-22)34-9-11-36-12-10-34)24-7-8-31-26(33-24)32-17-18-3-2-4-21(13-18)27(28,29)30/h2-8,13-16H,9-12,17H2,1H3,(H,31,32,33)
InChIKeyMBWUDRYNGHSLPK-UHFFFAOYSA-N
XLogP5.77
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 53258400) is 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is COc1ccc2cc(-c3ccnc(NCc4cccc(C(F)(F)F)c4)n3)cc(N3CCOCC3)c2c1.
What is the InChIKey of 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is MBWUDRYNGHSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-35-22-6-5-19-14-20(15-25(23(19)16-22)34-9-11-36-12-10-34)24-7-8-31-26(33-24)32-17-18-3-2-4-21(13-18)27(28,29)30/h2-8,13-16H,9-12,17H2,1H3,(H,31,32,33).
What are the key properties of 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 494.52 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-4-morpholin-4-ylnaphthalen-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 53258400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).