[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate

C22H21Cl2N3O4 — CID 174321014

IUPAC[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N3O4/c1-14(2)31-22(28)30-13-29-18-10-4-3-7-15(18)20(27-21-25-11-6-12-26-21)16-8-5-9-17(23)19(16)24/h3-12,14,20H,13H2,1-2H3,(H,25,26,27)
InChIKeyZFCGYRYJFQPMID-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.88
Rot. Bonds8

About [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate

[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate (PubChem CID 174321014) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
PubChem CID174321014
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N3O4/c1-14(2)31-22(28)30-13-29-18-10-4-3-7-15(18)20(27-21-25-11-6-12-26-21)16-8-5-9-17(23)19(16)24/h3-12,14,20H,13H2,1-2H3,(H,25,26,27)
InChIKeyZFCGYRYJFQPMID-UHFFFAOYSA-N
XLogP5.88
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174320290
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-dichlorophenyl)-(2-propan-2-yloxyphenyl)methyl]hydrazine
CID 105326117
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553841
[(2,3-dichlorophenyl)-(2-methoxyphenyl)methyl]hydrazine
CID 105191174
[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553942
(2-chlorophenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179422
methyl 2-chloro-6-(methoxymethoxy)benzoate
CID 139356689

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
The IUPAC name of [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate (CID 174321014) is [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate.
What is the SMILES notation for [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
The canonical SMILES for [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate is CC(C)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1cccc(Cl)c1Cl.
What is the InChIKey of [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
The InChIKey is ZFCGYRYJFQPMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-14(2)31-22(28)30-13-29-18-10-4-3-7-15(18)20(27-21-25-11-6-12-26-21)16-8-5-9-17(23)19(16)24/h3-12,14,20H,13H2,1-2H3,(H,25,26,27).
What are the key properties of [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate?
[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate has a molecular weight of 462.33 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate is sourced from PubChem (CID 174321014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).