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

C19H22F3N5O4 — CID 71457164

IUPAC[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C19H22F3N5O4/c1-23-16-12(19(20,21)22)10-24-18(26-16)25-13-9-14(29-2)11(8-15(13)30-3)17(28)27-4-6-31-7-5-27/h8-10H,4-7H2,1-3H3,(H2,23,24,25,26)
InChIKeyAVURIMQQYOEIAY-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.77
Rot. Bonds6

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

[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 71457164) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID71457164
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C19H22F3N5O4/c1-23-16-12(19(20,21)22)10-24-18(26-16)25-13-9-14(29-2)11(8-15(13)30-3)17(28)27-4-6-31-7-5-27/h8-10H,4-7H2,1-3H3,(H2,23,24,25,26)
InChIKeyAVURIMQQYOEIAY-UHFFFAOYSA-N
XLogP2.77
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 71457164) is [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is AVURIMQQYOEIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O4/c1-23-16-12(19(20,21)22)10-24-18(26-16)25-13-9-14(29-2)11(8-15(13)30-3)17(28)27-4-6-31-7-5-27/h8-10H,4-7H2,1-3H3,(H2,23,24,25,26).
What are the key properties of [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 441.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71457164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).