[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate

C19H16Cl3N5O2 — CID 176553942

IUPAC[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(Cl)cc1C(Nc1ncccn1)c1cncc(Cl)c1Cl
InChIInChI=1S/C19H16Cl3N5O2/c1-27(2)19(28)29-15-5-4-11(20)8-12(15)17(26-18-24-6-3-7-25-18)13-9-23-10-14(21)16(13)22/h3-10,17H,1-2H3,(H,24,25,26)
InChIKeyTWBFDIHFSXHSDQ-UHFFFAOYSA-N
MW452.73 g/mol
LogP5.09
Rot. Bonds5

About [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate

[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 176553942) has the molecular formula C19H16Cl3N5O2 and a molecular weight of 452.73 g/mol. Its IUPAC name is [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
PubChem CID176553942
Molecular FormulaC19H16Cl3N5O2
Molecular Weight452.73 g/mol
Exact Mass451.04
IUPAC Name[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(Cl)cc1C(Nc1ncccn1)c1cncc(Cl)c1Cl
InChIInChI=1S/C19H16Cl3N5O2/c1-27(2)19(28)29-15-5-4-11(20)8-12(15)17(26-18-24-6-3-7-25-18)13-9-23-10-14(21)16(13)22/h3-10,17H,1-2H3,(H,24,25,26)
InChIKeyTWBFDIHFSXHSDQ-UHFFFAOYSA-N
XLogP5.09
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[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
fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 176554047
(2S)-2-(2,4-dichlorophenoxy)-N-pyrimidin-2-ylpropanamide
CID 672613
[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
CID 176553940
(2-bromo-5-chlorophenyl) N,N-dimethylcarbamate
CID 62706612
N-[1-(2,4-dichlorophenyl)ethyl]pyrimidin-2-amine
CID 43080819
(4-tert-butyl-2-chlorophenyl) N,N-dimethylcarbamate
CID 102226653
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-pyrimidin-2-ylmethanamine
CID 62791218
[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium chloride
CID 44659026
(3-iodoquinolin-5-yl) N,N-dimethylcarbamate
CID 134861107
[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553861
(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol
CID 122234775

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate (CID 176553942) is [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(Cl)cc1C(Nc1ncccn1)c1cncc(Cl)c1Cl.
What is the InChIKey of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is TWBFDIHFSXHSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N5O2/c1-27(2)19(28)29-15-5-4-11(20)8-12(15)17(26-18-24-6-3-7-25-18)13-9-23-10-14(21)16(13)22/h3-10,17H,1-2H3,(H,24,25,26).
What are the key properties of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 452.73 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 176553942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).