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

C18H19ClF3N5O3 — CID 58539109

IUPAC[2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(Cl)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H19ClF3N5O3/c1-23-15-11(18(20,21)22)9-24-17(26-15)25-13-8-12(19)10(7-14(13)29-2)16(28)27-3-5-30-6-4-27/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
InChIKeyXBDDUCQHWPYBCN-UHFFFAOYSA-N
MW445.83 g/mol
LogP3.42
Rot. Bonds5

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

[2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 58539109) has the molecular formula C18H19ClF3N5O3 and a molecular weight of 445.83 g/mol. Its IUPAC name is [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID58539109
Molecular FormulaC18H19ClF3N5O3
Molecular Weight445.83 g/mol
Exact Mass445.11
IUPAC Name[2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(Cl)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H19ClF3N5O3/c1-23-15-11(18(20,21)22)9-24-17(26-15)25-13-8-12(19)10(7-14(13)29-2)16(28)27-3-5-30-6-4-27/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
InChIKeyXBDDUCQHWPYBCN-UHFFFAOYSA-N
XLogP3.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 58539109) is [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2cc(Cl)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is XBDDUCQHWPYBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3/c1-23-15-11(18(20,21)22)9-24-17(26-15)25-13-8-12(19)10(7-14(13)29-2)16(28)27-3-5-30-6-4-27/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26).
What are the key properties of [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 445.83 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58539109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).