tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate

C20H24ClN5O5 — CID 90135042

IUPACtert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate
SMILESCNC(=O)c1cnc(Cl)cc1Nc1cccc(C(=O)NNC(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C20H24ClN5O5/c1-20(2,3)31-19(29)26-25-18(28)11-7-6-8-13(16(11)30-5)24-14-9-15(21)23-10-12(14)17(27)22-4/h6-10H,1-5H3,(H,22,27)(H,23,24)(H,25,28)(H,26,29)
InChIKeyLPSSHFQXPDVHBR-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate

tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate (PubChem CID 90135042) has the molecular formula C20H24ClN5O5 and a molecular weight of 449.90 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate
PubChem CID90135042
Molecular FormulaC20H24ClN5O5
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC Nametert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate
SMILESCNC(=O)c1cnc(Cl)cc1Nc1cccc(C(=O)NNC(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C20H24ClN5O5/c1-20(2,3)31-19(29)26-25-18(28)11-7-6-8-13(16(11)30-5)24-14-9-15(21)23-10-12(14)17(27)22-4/h6-10H,1-5H3,(H,22,27)(H,23,24)(H,25,28)(H,26,29)
InChIKeyLPSSHFQXPDVHBR-UHFFFAOYSA-N
XLogP3.02
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[3-(hydrazinecarbonyl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide;ethane
CID 144625234
3-[[2-chloro-5-(trideuteriomethylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoic acid
CID 170556958
tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate
CID 171437020
6-chloro-4-[(2,3-dimethoxybenzoyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 156880958
tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate
CID 167022667
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
1-[6-chloro-4-(2-methoxy-3-pyrazin-2-ylanilino)-3-pyridinyl]ethanone
CID 170318107
tert-butyl N-[2-(3,4,5-trimethoxybenzoyl)phenyl]carbamate
CID 19876877
6-chloro-N-ethoxy-4-[3-(5-fluoro-2-pyridinyl)-2-methoxyanilino]pyridine-3-carboxamide
CID 163387350
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
lithium;bis(trimethylsilyl)azanide;6-chloro-4-[2-methoxy-3-(2-methyl-1,3-thiazol-4-yl)anilino]-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;2-methoxy-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 157208273
2-N-cyclopropyl-4-[3-[(hydroxyamino)carbamoyl]-2-methoxyanilino]-5-N-methoxypyridine-2,5-dicarboxamide
CID 163387394

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate (CID 90135042) is tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate is CNC(=O)c1cnc(Cl)cc1Nc1cccc(C(=O)NNC(=O)OC(C)(C)C)c1OC.
What is the InChIKey of tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate?
The InChIKey is LPSSHFQXPDVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O5/c1-20(2,3)31-19(29)26-25-18(28)11-7-6-8-13(16(11)30-5)24-14-9-15(21)23-10-12(14)17(27)22-4/h6-10H,1-5H3,(H,22,27)(H,23,24)(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate?
tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate has a molecular weight of 449.90 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate is sourced from PubChem (CID 90135042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).