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

C22H22ClFN4O2 — CID 73349013

IUPACmethyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate
SMILESCCCc1nc(-c2ccccn2)nc(N(C)C(=O)OC)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H22ClFN4O2/c1-4-8-18-15(13-14-16(23)9-7-10-17(14)24)21(28(2)22(29)30-3)27-20(26-18)19-11-5-6-12-25-19/h5-7,9-12H,4,8,13H2,1-3H3
InChIKeyLDEGCYHBEVSYCN-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.08
Rot. Bonds6

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

methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate (PubChem CID 73349013) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate
PubChem CID73349013
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Namemethyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate
SMILESCCCc1nc(-c2ccccn2)nc(N(C)C(=O)OC)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H22ClFN4O2/c1-4-8-18-15(13-14-16(23)9-7-10-17(14)24)21(28(2)22(29)30-3)27-20(26-18)19-11-5-6-12-25-19/h5-7,9-12H,4,8,13H2,1-3H3
InChIKeyLDEGCYHBEVSYCN-UHFFFAOYSA-N
XLogP5.08
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate (CID 73349013) is methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate is CCCc1nc(-c2ccccn2)nc(N(C)C(=O)OC)c1Cc1c(F)cccc1Cl.
What is the InChIKey of methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is LDEGCYHBEVSYCN-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(28(2)22(29)30-3)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 methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate?
methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 428.90 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 73349013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).