methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate

C18H21ClN4O3 — CID 112912534

IUPACmethyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nc(C)cc(NCC3CCCO3)n2)c1
InChIInChI=1S/C18H21ClN4O3/c1-11-8-16(20-10-13-4-3-7-26-13)23-18(21-11)22-15-9-12(17(24)25-2)5-6-14(15)19/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,20,21,22,23)
InChIKeyYOTPMBNCHACGFE-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.56
Rot. Bonds6

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

methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112912534) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112912534
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nc(C)cc(NCC3CCCO3)n2)c1
InChIInChI=1S/C18H21ClN4O3/c1-11-8-16(20-10-13-4-3-7-26-13)23-18(21-11)22-15-9-12(17(24)25-2)5-6-14(15)19/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,20,21,22,23)
InChIKeyYOTPMBNCHACGFE-UHFFFAOYSA-N
XLogP3.56
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912533
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
2-N-(2-methoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912513
2-N-(2,4-dimethoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912522
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108943737
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112912524
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912417
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112912558
methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate (CID 112912534) is methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nc(C)cc(NCC3CCCO3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YOTPMBNCHACGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11-8-16(20-10-13-4-3-7-26-13)23-18(21-11)22-15-9-12(17(24)25-2)5-6-14(15)19/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 376.84 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112912534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).