methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate

C16H21N5O2 — CID 19136754

IUPACmethyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCN(CC)c1ncnc(Nc2ccccc2C(=O)OC)c1N
InChIInChI=1S/C16H21N5O2/c1-4-21(5-2)15-13(17)14(18-10-19-15)20-12-9-7-6-8-11(12)16(22)23-3/h6-10H,4-5,17H2,1-3H3,(H,18,19,20)
InChIKeySVXDOJQNWBTQRV-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.44
Rot. Bonds6

About methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19136754) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19136754
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Namemethyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCN(CC)c1ncnc(Nc2ccccc2C(=O)OC)c1N
InChIInChI=1S/C16H21N5O2/c1-4-21(5-2)15-13(17)14(18-10-19-15)20-12-9-7-6-8-11(12)16(22)23-3/h6-10H,4-5,17H2,1-3H3,(H,18,19,20)
InChIKeySVXDOJQNWBTQRV-UHFFFAOYSA-N
XLogP2.44
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549
4-N,4-N-diethyl-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19136767
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22542339
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19148093
methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146255
ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate (CID 19136754) is methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate is CCN(CC)c1ncnc(Nc2ccccc2C(=O)OC)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SVXDOJQNWBTQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-21(5-2)15-13(17)14(18-10-19-15)20-12-9-7-6-8-11(12)16(22)23-3/h6-10H,4-5,17H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 315.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19136754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).