tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate

C24H25Cl3N4O4 — CID 170697074

IUPACtert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCOc1nc(-c2cccc(-c3ncnc(Cl)c3Cl)c2Cl)ccc1CN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C24H25Cl3N4O4/c1-24(2,3)35-23(33)31(10-11-32)12-14-8-9-17(30-22(14)34-4)15-6-5-7-16(18(15)25)20-19(26)21(27)29-13-28-20/h5-9,13,32H,10-12H2,1-4H3
InChIKeyYKEASPUJXYGMLY-UHFFFAOYSA-N
MW539.85 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 170697074) has the molecular formula C24H25Cl3N4O4 and a molecular weight of 539.85 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID170697074
Molecular FormulaC24H25Cl3N4O4
Molecular Weight539.85 g/mol
Exact Mass538.09
IUPAC Nametert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCOc1nc(-c2cccc(-c3ncnc(Cl)c3Cl)c2Cl)ccc1CN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C24H25Cl3N4O4/c1-24(2,3)35-23(33)31(10-11-32)12-14-8-9-17(30-22(14)34-4)15-6-5-7-16(18(15)25)20-19(26)21(27)29-13-28-20/h5-9,13,32H,10-12H2,1-4H3
InChIKeyYKEASPUJXYGMLY-UHFFFAOYSA-N
XLogP5.90
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696946
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 171815599
tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490229
tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815665
tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[(5-formyl-4-methoxypyridine-2-carbonyl)amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490208
tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490243
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696106
tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 171815259
tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171489700
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156822479
tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 166693284
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-(2-formyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate;tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[2-[[2-hydroxyethyl(methyl)amino]methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 175802803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 170697074) is tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate is COc1nc(-c2cccc(-c3ncnc(Cl)c3Cl)c2Cl)ccc1CN(CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is YKEASPUJXYGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N4O4/c1-24(2,3)35-23(33)31(10-11-32)12-14-8-9-17(30-22(14)34-4)15-6-5-7-16(18(15)25)20-19(26)21(27)29-13-28-20/h5-9,13,32H,10-12H2,1-4H3.
What are the key properties of tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 539.85 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 170697074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).