tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate

C23H22ClN5O2 — CID 59570673

IUPACtert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate
SMILESCn1c(-c2cncc(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)n2)nc2ccccc21
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)29(16-11-9-15(24)10-12-16)20-14-25-13-18(26-20)21-27-17-7-5-6-8-19(17)28(21)4/h5-14H,1-4H3
InChIKeyBNLVWTCGAXOHHR-UHFFFAOYSA-N
MW435.92 g/mol
LogP5.76
Rot. Bonds3

About tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate

tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate (PubChem CID 59570673) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate
PubChem CID59570673
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Nametert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate
SMILESCn1c(-c2cncc(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)n2)nc2ccccc21
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)29(16-11-9-15(24)10-12-16)20-14-25-13-18(26-20)21-27-17-7-5-6-8-19(17)28(21)4/h5-14H,1-4H3
InChIKeyBNLVWTCGAXOHHR-UHFFFAOYSA-N
XLogP5.76
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate
CID 21300385
tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate
CID 11488891
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate
CID 21300379
methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate
CID 21300365
tert-butyl N-(3-methylphenyl)-N-(6-methylpyrazin-2-yl)carbamate
CID 142130299
tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 67988638
methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate
CID 71048864
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
4-methyl-6-(1-methylbenzimidazol-2-yl)pyridine-2-carboxylic acid
CID 134595074
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
1-methyl-2-(2-methylsulfanylphenyl)benzimidazole
CID 19866681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate (CID 59570673) is tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate is Cn1c(-c2cncc(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)n2)nc2ccccc21.
What is the InChIKey of tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate?
The InChIKey is BNLVWTCGAXOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)29(16-11-9-15(24)10-12-16)20-14-25-13-18(26-20)21-27-17-7-5-6-8-19(17)28(21)4/h5-14H,1-4H3.
What are the key properties of tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate?
tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate has a molecular weight of 435.92 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 59570673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).