tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate

C23H28F3N5O4 — CID 162552038

IUPACtert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2c#cc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H28F3N5O4/c1-6-30(7-2)21-27-14-16(13-23(24,25)26)19(29-21)28-18(20(32)35-22(3,4)5)12-15-8-10-17(11-9-15)31(33)34/h8,10,14,18H,6-7,12-13H2,1-5H3,(H,27,28,29)/t18-/m0/s1
InChIKeyVOPMKFDQZRDFKI-SFHVURJKSA-N
MW495.50 g/mol
LogP4.30
Rot. Bonds10

About tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate

tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate (PubChem CID 162552038) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate
PubChem CID162552038
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Nametert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2c#cc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H28F3N5O4/c1-6-30(7-2)21-27-14-16(13-23(24,25)26)19(29-21)28-18(20(32)35-22(3,4)5)12-15-8-10-17(11-9-15)31(33)34/h8,10,14,18H,6-7,12-13H2,1-5H3,(H,27,28,29)/t18-/m0/s1
InChIKeyVOPMKFDQZRDFKI-SFHVURJKSA-N
XLogP4.30
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate (CID 162552038) is tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2c#cc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate?
The InChIKey is VOPMKFDQZRDFKI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c1-6-30(7-2)21-27-14-16(13-23(24,25)26)19(29-21)28-18(20(32)35-22(3,4)5)12-15-8-10-17(11-9-15)31(33)34/h8,10,14,18H,6-7,12-13H2,1-5H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate?
tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate has a molecular weight of 495.50 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)propanoate is sourced from PubChem (CID 162552038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).