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

C18H19ClF3N5O2 — CID 71455393

IUPAC[5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C18H19ClF3N5O2/c1-10-7-14(13(19)8-11(10)16(28)27-3-5-29-6-4-27)25-17-24-9-12(18(20,21)22)15(23-2)26-17/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
InChIKeyCGELVESSCKWNHU-UHFFFAOYSA-N
MW429.83 g/mol
LogP3.71
Rot. Bonds4

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

[5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 71455393) has the molecular formula C18H19ClF3N5O2 and a molecular weight of 429.83 g/mol. Its IUPAC name is [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID71455393
Molecular FormulaC18H19ClF3N5O2
Molecular Weight429.83 g/mol
Exact Mass429.12
IUPAC Name[5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C18H19ClF3N5O2/c1-10-7-14(13(19)8-11(10)16(28)27-3-5-29-6-4-27)25-17-24-9-12(18(20,21)22)15(23-2)26-17/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
InChIKeyCGELVESSCKWNHU-UHFFFAOYSA-N
XLogP3.71
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 71455393) is [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is CGELVESSCKWNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O2/c1-10-7-14(13(19)8-11(10)16(28)27-3-5-29-6-4-27)25-17-24-9-12(18(20,21)22)15(23-2)26-17/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26).
What are the key properties of [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 429.83 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71455393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).