methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate

C16H18ClN5O2 — CID 67508825

IUPACmethyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1
InChIInChI=1S/C16H18ClN5O2/c1-11-4-3-5-18-13(11)14-12(17)10-19-15(20-14)21-6-8-22(9-7-21)16(23)24-2/h3-5,10H,6-9H2,1-2H3
InChIKeyCMDNDIHKFBGOQG-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.39
Rot. Bonds2

About methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate

methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 67508825) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID67508825
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Namemethyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1
InChIInChI=1S/C16H18ClN5O2/c1-11-4-3-5-18-13(11)14-12(17)10-19-15(20-14)21-6-8-22(9-7-21)16(23)24-2/h3-5,10H,6-9H2,1-2H3
InChIKeyCMDNDIHKFBGOQG-UHFFFAOYSA-N
XLogP2.39
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate 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 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 67508825) is methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1.
What is the InChIKey of methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is CMDNDIHKFBGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-11-4-3-5-18-13(11)14-12(17)10-19-15(20-14)21-6-8-22(9-7-21)16(23)24-2/h3-5,10H,6-9H2,1-2H3.
What are the key properties of methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate?
methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 347.81 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67508825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).