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

C22H22ClFN4O2 — CID 2730742

IUPAC[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCCCc1nc(-c2ccccn2)nc(OC(=O)N(C)C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H22ClFN4O2/c1-4-8-18-15(13-14-16(23)9-7-10-17(14)24)21(30-22(29)28(2)3)27-20(26-18)19-11-5-6-12-25-19/h5-7,9-12H,4,8,13H2,1-3H3
InChIKeyFPQSPDHMGTYDGC-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.93
Rot. Bonds6

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

[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730742) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730742
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCCCc1nc(-c2ccccn2)nc(OC(=O)N(C)C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H22ClFN4O2/c1-4-8-18-15(13-14-16(23)9-7-10-17(14)24)21(30-22(29)28(2)3)27-20(26-18)19-11-5-6-12-25-19/h5-7,9-12H,4,8,13H2,1-3H3
InChIKeyFPQSPDHMGTYDGC-UHFFFAOYSA-N
XLogP4.93
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-dimethylcarbamate?
The IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730742) is [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate is CCCc1nc(-c2ccccn2)nc(OC(=O)N(C)C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is FPQSPDHMGTYDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-4-8-18-15(13-14-16(23)9-7-10-17(14)24)21(30-22(29)28(2)3)27-20(26-18)19-11-5-6-12-25-19/h5-7,9-12H,4,8,13H2,1-3H3.
What are the key properties of [5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate?
[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 428.90 g/mol, XLogP of 4.93, 6 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-dimethylcarbamate is sourced from PubChem (CID 2730742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).