methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

C19H23ClN4O2 — CID 112876594

IUPACmethyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(N3CCCC(C)C3)nc(C)n2)c1
InChIInChI=1S/C19H23ClN4O2/c1-12-5-4-8-24(11-12)18-10-17(21-13(2)22-18)23-16-9-14(19(25)26-3)6-7-15(16)20/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,21,22,23)
InChIKeyAYLWHESBQKZCFX-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.20
Rot. Bonds4

About methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112876594) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112876594
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Namemethyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(N3CCCC(C)C3)nc(C)n2)c1
InChIInChI=1S/C19H23ClN4O2/c1-12-5-4-8-24(11-12)18-10-17(21-13(2)22-18)23-16-9-14(19(25)26-3)6-7-15(16)20/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,21,22,23)
InChIKeyAYLWHESBQKZCFX-UHFFFAOYSA-N
XLogP4.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate
CID 109125990
N-(2-methoxyphenyl)-2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112876573
methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109240868
N-(2-bromophenyl)-2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112876605
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
N,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-amine
CID 129372098
methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112885194
2-methyl-N-(3-methylphenyl)-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112876539
methyl 4-chloro-3-[[2-(3-methylpiperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109140447
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
N-(3,4-difluorophenyl)-2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112876634
2-methyl-6-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 112876602

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 112876594) is methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cc(N3CCCC(C)C3)nc(C)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is AYLWHESBQKZCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-12-5-4-8-24(11-12)18-10-17(21-13(2)22-18)23-16-9-14(19(25)26-3)6-7-15(16)20/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,21,22,23).
What are the key properties of methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 374.87 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112876594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).