tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate

C17H20ClFN4O2 — CID 150114562

IUPACtert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
SMILESCc1cc(-c2nc(Cl)ncc2F)ccc1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClFN4O2/c1-10-7-11(14-13(19)9-20-15(18)22-14)5-6-12(10)8-21-23-16(24)25-17(2,3)4/h5-7,9,21H,8H2,1-4H3,(H,23,24)
InChIKeyDXYUNMLJWCDUPI-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate

tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate (PubChem CID 150114562) has the molecular formula C17H20ClFN4O2 and a molecular weight of 366.82 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
PubChem CID150114562
Molecular FormulaC17H20ClFN4O2
Molecular Weight366.82 g/mol
Exact Mass366.13
IUPAC Nametert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
SMILESCc1cc(-c2nc(Cl)ncc2F)ccc1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClFN4O2/c1-10-7-11(14-13(19)9-20-15(18)22-14)5-6-12(10)8-21-23-16(24)25-17(2,3)4/h5-7,9,21H,8H2,1-4H3,(H,23,24)
InChIKeyDXYUNMLJWCDUPI-UHFFFAOYSA-N
XLogP3.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1-Tert-butoxycarbonylamino-1-methylethyl)-3-fluorophenyl]-2,5-dichloropyrimidine
CID 18183242
tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
CID 18516966
Tert-butyl 4-[2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 59341042
tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate
CID 59341056
tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 70316083
Tert-butyl 4-[2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate
CID 72259110
(3-{[3-(2-Chloro-5-fluoro-pyrimidin-4-yl)-benzyl]-ethyl-amino}-propyl)-carbamic acid tert-butyl ester
CID 86603289
4-[5-(2-Chloro-pyrimidin-4-yl)-2-fluoro-benzylamino]-piperidine-1-carboxylic acid tert-butyl ester
CID 86603293
tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate
CID 87247311
tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propyl]carbamate
CID 88001811
tert-butyl N-[(E)-[(2-fluoro-4-methylphenyl)-pyrimidin-2-ylmethylidene]amino]carbamate
CID 89245882
tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate
CID 89245911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate (CID 150114562) is tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate is Cc1cc(-c2nc(Cl)ncc2F)ccc1CNNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
The InChIKey is DXYUNMLJWCDUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2/c1-10-7-11(14-13(19)9-20-15(18)22-14)5-6-12(10)8-21-23-16(24)25-17(2,3)4/h5-7,9,21H,8H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate has a molecular weight of 366.82 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate is sourced from PubChem (CID 150114562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).