[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate

C24H26ClFN4O2 — CID 2730744

IUPAC[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate
SMILESCCCc1nc(-c2ccccn2)nc(OC(=O)N(CC)CC)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H26ClFN4O2/c1-4-10-20-17(15-16-18(25)11-9-12-19(16)26)23(32-24(31)30(5-2)6-3)29-22(28-20)21-13-7-8-14-27-21/h7-9,11-14H,4-6,10,15H2,1-3H3
InChIKeyQSBUQBDYDKHJDB-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.72
Rot. Bonds8

About [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate

[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate (PubChem CID 2730744) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate
PubChem CID2730744
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate
SMILESCCCc1nc(-c2ccccn2)nc(OC(=O)N(CC)CC)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H26ClFN4O2/c1-4-10-20-17(15-16-18(25)11-9-12-19(16)26)23(32-24(31)30(5-2)6-3)29-22(28-20)21-13-7-8-14-27-21/h7-9,11-14H,4-6,10,15H2,1-3H3
InChIKeyQSBUQBDYDKHJDB-UHFFFAOYSA-N
XLogP5.72
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-propylpyrimidine-5-carboxamide
CID 77092054
[5-(cyclopropylmethyl)-6-(methoxymethyl)-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730749
2-(2-chloro-6-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 4800248
3-(2-chloro-6-fluorophenyl)-2-cyano-N,N-diethylpropanamide
CID 82139803
(2-pyridin-2-ylquinolin-4-yl) N,N-diethylcarbamate
CID 54457262
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylacetamide
CID 66567844
N-[(2-chloro-6-fluorophenyl)methyl]-2-(2-methylphenoxy)-N-pyridin-2-ylacetamide
CID 35575456
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
1-(2-chloro-6-fluorophenyl)-4-pyridin-2-ylbutan-2-one
CID 105082607
4,6-dichloro-5-ethyl-2-pyridin-2-ylpyrimidine
CID 63613489
2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
CID 63022823
2-(2-chloro-6-fluorophenyl)-N-ethyl-N-prop-2-ynylacetamide
CID 78970591

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate?
The IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate (CID 2730744) is [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate.
What is the SMILES notation for [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate?
The canonical SMILES for [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate is CCCc1nc(-c2ccccn2)nc(OC(=O)N(CC)CC)c1Cc1c(F)cccc1Cl.
What is the InChIKey of [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate?
The InChIKey is QSBUQBDYDKHJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-4-10-20-17(15-16-18(25)11-9-12-19(16)26)23(32-24(31)30(5-2)6-3)29-22(28-20)21-13-7-8-14-27-21/h7-9,11-14H,4-6,10,15H2,1-3H3.
What are the key properties of [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate?
[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate has a molecular weight of 456.95 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 2730744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).