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

C17H19ClN4O3 — CID 112886936

IUPACmethyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(NCC3CCCO3)n2)c1
InChIInChI=1S/C17H19ClN4O3/c1-24-16(23)11-4-5-13(18)14(9-11)21-15-6-7-19-17(22-15)20-10-12-3-2-8-25-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,19,20,21,22)
InChIKeySKQZHIDKAYWQGJ-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.25
Rot. Bonds6

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

methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112886936) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112886936
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namemethyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(NCC3CCCO3)n2)c1
InChIInChI=1S/C17H19ClN4O3/c1-24-16(23)11-4-5-13(18)14(9-11)21-15-6-7-19-17(22-15)20-10-12-3-2-8-25-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,19,20,21,22)
InChIKeySKQZHIDKAYWQGJ-UHFFFAOYSA-N
XLogP3.25
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912534
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886964
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
4-N-(2,3-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886962
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108943737
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109300827
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112886936) is methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccnc(NCC3CCCO3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SKQZHIDKAYWQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-24-16(23)11-4-5-13(18)14(9-11)21-15-6-7-19-17(22-15)20-10-12-3-2-8-25-12/h4-7,9,12H,2-3,8,10H2,1H3,(H2,19,20,21,22).
What are the key properties of methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.82 g/mol, XLogP of 3.25, 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-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112886936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).