tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate

C19H25F3N6O2 — CID 177203955

IUPACtert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(NCCCN)n2)c1
InChIInChI=1S/C19H25F3N6O2/c1-18(2,3)30-17(29)27-13-7-4-6-12(10-13)26-16-25-11-14(19(20,21)22)15(28-16)24-9-5-8-23/h4,6-7,10-11H,5,8-9,23H2,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyKCTVXRFOGYKWLE-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate

tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate (PubChem CID 177203955) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
PubChem CID177203955
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Nametert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(NCCCN)n2)c1
InChIInChI=1S/C19H25F3N6O2/c1-18(2,3)30-17(29)27-13-7-4-6-12(10-13)26-16-25-11-14(19(20,21)22)15(28-16)24-9-5-8-23/h4,6-7,10-11H,5,8-9,23H2,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyKCTVXRFOGYKWLE-UHFFFAOYSA-N
XLogP4.35
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate
CID 177203936
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141416560
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate
CID 107243446
tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 89434791
tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
CID 87629672
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate (CID 177203955) is tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(NCCCN)n2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate?
The InChIKey is KCTVXRFOGYKWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c1-18(2,3)30-17(29)27-13-7-4-6-12(10-13)26-16-25-11-14(19(20,21)22)15(28-16)24-9-5-8-23/h4,6-7,10-11H,5,8-9,23H2,1-3H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate?
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate has a molecular weight of 426.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate is sourced from PubChem (CID 177203955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).