methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene

C28H27ClN4O3 — CID 145323256

IUPACmethyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene
SMILESCOC(=O)Nc1ccc(C(=O)NCc2ccc(-c3cc(Cl)ccc3N)cn2)cc1.Cc1ccccc1
InChIInChI=1S/C21H19ClN4O3.C7H8/c1-29-21(28)26-16-6-2-13(3-7-16)20(27)25-12-17-8-4-14(11-24-17)18-10-15(22)5-9-19(18)23;1-7-5-3-2-4-6-7/h2-11H,12,23H2,1H3,(H,25,27)(H,26,28);2-6H,1H3
InChIKeyLYRHDEPXGSDCFM-UHFFFAOYSA-N
MW503.00 g/mol
LogP6.09
Rot. Bonds5

About methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene

methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene (PubChem CID 145323256) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene.

Molecular Properties

Compound Namemethyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene
PubChem CID145323256
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Namemethyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene
SMILESCOC(=O)Nc1ccc(C(=O)NCc2ccc(-c3cc(Cl)ccc3N)cn2)cc1.Cc1ccccc1
InChIInChI=1S/C21H19ClN4O3.C7H8/c1-29-21(28)26-16-6-2-13(3-7-16)20(27)25-12-17-8-4-14(11-24-17)18-10-15(22)5-9-19(18)23;1-7-5-3-2-4-6-7/h2-11H,12,23H2,1H3,(H,25,27)(H,26,28);2-6H,1H3
InChIKeyLYRHDEPXGSDCFM-UHFFFAOYSA-N
XLogP6.09
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene?
The IUPAC name of methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene (CID 145323256) is methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene.
What is the SMILES notation for methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene?
The canonical SMILES for methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene is COC(=O)Nc1ccc(C(=O)NCc2ccc(-c3cc(Cl)ccc3N)cn2)cc1.Cc1ccccc1.
What is the InChIKey of methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene?
The InChIKey is LYRHDEPXGSDCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3.C7H8/c1-29-21(28)26-16-6-2-13(3-7-16)20(27)25-12-17-8-4-14(11-24-17)18-10-15(22)5-9-19(18)23;1-7-5-3-2-4-6-7/h2-11H,12,23H2,1H3,(H,25,27)(H,26,28);2-6H,1H3.
What are the key properties of methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene?
methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene has a molecular weight of 503.00 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene is sourced from PubChem (CID 145323256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).