tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate

C16H17ClFN3O2 — CID 24902028

IUPACtert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(F)cc1-c1cc(Cl)ncn1
InChIInChI=1S/C16H17ClFN3O2/c1-16(2,3)23-15(22)19-8-10-4-5-11(18)6-12(10)13-7-14(17)21-9-20-13/h4-7,9H,8H2,1-3H3,(H,19,22)
InChIKeyXZCTYUCIUAKGBN-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate

tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate (PubChem CID 24902028) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate
PubChem CID24902028
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Nametert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(F)cc1-c1cc(Cl)ncn1
InChIInChI=1S/C16H17ClFN3O2/c1-16(2,3)23-15(22)19-8-10-4-5-11(18)6-12(10)13-7-14(17)21-9-20-13/h4-7,9H,8H2,1-3H3,(H,19,22)
InChIKeyXZCTYUCIUAKGBN-UHFFFAOYSA-N
XLogP3.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
CID 56676012
tert-butyl N-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]phenyl]methyl]carbamate
CID 172438247
tert-butyl N-[3-(2-chloropyrimidin-4-yl)phenyl]carbamate
CID 135006608
Tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate
CID 11691814
4-[4-(1-Tert-butoxycarbonylamino-1-methylethyl)-3-fluorophenyl]-2,5-dichloropyrimidine
CID 18183242
tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate
CID 18516883
tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate
CID 22061180
Tert-butyl 2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenylcarbamate
CID 23577237
tert-butyl [(1R)-2-({6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)-1-phenylethyl]carbamate
CID 51035781
tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propyl]carbamate
CID 53721984
tert-Butyl 4-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzylcarbamate
CID 57584642
(R)-tert-butyl 1-(4-(4-chloro-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)ethylcarbamate
CID 57584789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate (CID 24902028) is tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(F)cc1-c1cc(Cl)ncn1.
What is the InChIKey of tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate?
The InChIKey is XZCTYUCIUAKGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-16(2,3)23-15(22)19-8-10-4-5-11(18)6-12(10)13-7-14(17)21-9-20-13/h4-7,9H,8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate?
tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate has a molecular weight of 337.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 24902028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).