tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate

C17H25F3N4O2 — CID 137473860

IUPACtert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25F3N4O2/c1-11(7-21-14-22-8-13(9-23-14)17(18,19)20)24(10-12-5-6-12)15(25)26-16(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22,23)/t11-/m0/s1
InChIKeyJPUXLBCDAPTBSS-NSHDSACASA-N
MW374.41 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 137473860) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID137473860
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Nametert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25F3N4O2/c1-11(7-21-14-22-8-13(9-23-14)17(18,19)20)24(10-12-5-6-12)15(25)26-16(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22,23)/t11-/m0/s1
InChIKeyJPUXLBCDAPTBSS-NSHDSACASA-N
XLogP3.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 137473860) is tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate is C[C@@H](CNc1ncc(C(F)(F)F)cn1)N(CC1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is JPUXLBCDAPTBSS-NSHDSACASA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-11(7-21-14-22-8-13(9-23-14)17(18,19)20)24(10-12-5-6-12)15(25)26-16(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22,23)/t11-/m0/s1.
What are the key properties of tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 374.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclopropylmethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 137473860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).