[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate

C22H21ClN6O4 — CID 174320290

IUPAC[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1cccc(N=[N+]=[N-])c1Cl
InChIInChI=1S/C22H21ClN6O4/c1-14(2)33-22(30)32-13-31-18-10-4-3-7-15(18)20(27-21-25-11-6-12-26-21)16-8-5-9-17(19(16)23)28-29-24/h3-12,14,20H,13H2,1-2H3,(H,25,26,27)
InChIKeyVSRKZZLXSWJKKG-UHFFFAOYSA-N
MW468.90 g/mol
LogP6.17
Rot. Bonds9

About [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate

[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate (PubChem CID 174320290) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
PubChem CID174320290
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1cccc(N=[N+]=[N-])c1Cl
InChIInChI=1S/C22H21ClN6O4/c1-14(2)33-22(30)32-13-31-18-10-4-3-7-15(18)20(27-21-25-11-6-12-26-21)16-8-5-9-17(19(16)23)28-29-24/h3-12,14,20H,13H2,1-2H3,(H,25,26,27)
InChIKeyVSRKZZLXSWJKKG-UHFFFAOYSA-N
XLogP6.17
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174321014
ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 174319674
[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate
CID 176554010
[2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
CID 176554002
4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid
CID 176554012
[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553985
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553841
methyl 3-azidopyridine-2-carboxylate
CID 138989271
propan-2-yl 2-[(2-chlorophenyl)diazenyl]-2-(pyridin-2-yldiazenyl)acetate
CID 86041630
[(5-chlorofuran-2-yl)-(2-ethoxyphenyl)methyl]hydrazine
CID 106694388
[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176554040
[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553942

Frequently Asked Questions

What is the IUPAC name of [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
The IUPAC name of [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate (CID 174320290) is [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate.
What is the SMILES notation for [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
The canonical SMILES for [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate is CC(C)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1cccc(N=[N+]=[N-])c1Cl.
What is the InChIKey of [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
The InChIKey is VSRKZZLXSWJKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-14(2)33-22(30)32-13-31-18-10-4-3-7-15(18)20(27-21-25-11-6-12-26-21)16-8-5-9-17(19(16)23)28-29-24/h3-12,14,20H,13H2,1-2H3,(H,25,26,27).
What are the key properties of [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate has a molecular weight of 468.90 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate is sourced from PubChem (CID 174320290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).