methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate

C18H22ClN5O2 — CID 133287561

IUPACmethyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(Nc3cc(Cl)nc(C)n3)cc2)CC1
InChIInChI=1S/C18H22ClN5O2/c1-13-20-16(19)11-17(21-13)22-14-3-5-15(6-4-14)24-9-7-23(8-10-24)12-18(25)26-2/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22)
InChIKeyQSKJPIURCGVKAO-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate

methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate (PubChem CID 133287561) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
PubChem CID133287561
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Namemethyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(Nc3cc(Cl)nc(C)n3)cc2)CC1
InChIInChI=1S/C18H22ClN5O2/c1-13-20-16(19)11-17(21-13)22-14-3-5-15(6-4-14)24-9-7-23(8-10-24)12-18(25)26-2/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22)
InChIKeyQSKJPIURCGVKAO-UHFFFAOYSA-N
XLogP2.48
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 62923074
ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300717
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300690
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
6-chloro-2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-amine
CID 108776133
methyl 2-[4-(6-propan-2-yl-3-pyridinyl)piperazin-1-yl]acetate
CID 59134682
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
N-(2-methoxyethyl)-2-methyl-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109364946
methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate
CID 133287591
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate (CID 133287561) is methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ccc(Nc3cc(Cl)nc(C)n3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate?
The InChIKey is QSKJPIURCGVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-13-20-16(19)11-17(21-13)22-14-3-5-15(6-4-14)24-9-7-23(8-10-24)12-18(25)26-2/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate?
methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate has a molecular weight of 375.86 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 133287561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).