methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate

C16H21N5O2 — CID 112887223

IUPACmethyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCCN(C)C)n1
InChIInChI=1S/C16H21N5O2/c1-21(2)11-10-18-16-17-9-8-14(20-16)19-13-7-5-4-6-12(13)15(22)23-3/h4-9H,10-11H2,1-3H3,(H2,17,18,19,20)
InChIKeyBTXDRYBIAWPKFN-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate

methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112887223) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112887223
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Namemethyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCCN(C)C)n1
InChIInChI=1S/C16H21N5O2/c1-21(2)11-10-18-16-17-9-8-14(20-16)19-13-7-5-4-6-12(13)15(22)23-3/h4-9H,10-11H2,1-3H3,(H2,17,18,19,20)
InChIKeyBTXDRYBIAWPKFN-UHFFFAOYSA-N
XLogP1.98
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112895094
methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112893624
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-N-(2,3-dichlorophenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887254
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109153940
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate (CID 112887223) is methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(NCCN(C)C)n1.
What is the InChIKey of methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is BTXDRYBIAWPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-21(2)11-10-18-16-17-9-8-14(20-16)19-13-7-5-4-6-12(13)15(22)23-3/h4-9H,10-11H2,1-3H3,(H2,17,18,19,20).
What are the key properties of methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 315.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112887223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).