tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate

C19H22Cl2F3N5O2 — CID 21080526

IUPACtert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H22Cl2F3N5O2/c1-18(2,3)31-17(30)26-8-4-7-25-15-12(19(22,23)24)10-27-16(29-15)28-11-5-6-13(20)14(21)9-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyXPLMZWNJPCQRHC-UHFFFAOYSA-N
MW480.32 g/mol
LogP5.87
Rot. Bonds7

About tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate (PubChem CID 21080526) has the molecular formula C19H22Cl2F3N5O2 and a molecular weight of 480.32 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
PubChem CID21080526
Molecular FormulaC19H22Cl2F3N5O2
Molecular Weight480.32 g/mol
Exact Mass479.11
IUPAC Nametert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H22Cl2F3N5O2/c1-18(2,3)31-17(30)26-8-4-7-25-15-12(19(22,23)24)10-27-16(29-15)28-11-5-6-13(20)14(21)9-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyXPLMZWNJPCQRHC-UHFFFAOYSA-N
XLogP5.87
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.32
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate (CID 21080526) is tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
The InChIKey is XPLMZWNJPCQRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2F3N5O2/c1-18(2,3)31-17(30)26-8-4-7-25-15-12(19(22,23)24)10-27-16(29-15)28-11-5-6-13(20)14(21)9-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate has a molecular weight of 480.32 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 21080526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).