[3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C20H22F3N5O2 — CID 58539221

IUPAC[3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O2/c1-24-17-15(20(21,22)23)11-25-19(27-17)26-16-5-4-13(10-14(16)12-2-3-12)18(29)28-6-8-30-9-7-28/h4-5,10-12H,2-3,6-9H2,1H3,(H2,24,25,26,27)
InChIKeyKZJLXRQYBYYSJO-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.63
Rot. Bonds5

About [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 58539221) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID58539221
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name[3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O2/c1-24-17-15(20(21,22)23)11-25-19(27-17)26-16-5-4-13(10-14(16)12-2-3-12)18(29)28-6-8-30-9-7-28/h4-5,10-12H,2-3,6-9H2,1H3,(H2,24,25,26,27)
InChIKeyKZJLXRQYBYYSJO-UHFFFAOYSA-N
XLogP3.63
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 58539221) is [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is KZJLXRQYBYYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-24-17-15(20(21,22)23)11-25-19(27-17)26-16-5-4-13(10-14(16)12-2-3-12)18(29)28-6-8-30-9-7-28/h4-5,10-12H,2-3,6-9H2,1H3,(H2,24,25,26,27).
What are the key properties of [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 421.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58539221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).