methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate

C17H23N5O3 — CID 19154066

IUPACmethyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOCC(C)Nc1ncnc(N(C)c2ccccc2C(=O)OC)c1N
InChIInChI=1S/C17H23N5O3/c1-11(9-24-3)21-15-14(18)16(20-10-19-15)22(2)13-8-6-5-7-12(13)17(23)25-4/h5-8,10-11H,9,18H2,1-4H3,(H,19,20,21)
InChIKeyUIFNKCDATJQQGX-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.06
Rot. Bonds7

About methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate

methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 19154066) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID19154066
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Namemethyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOCC(C)Nc1ncnc(N(C)c2ccccc2C(=O)OC)c1N
InChIInChI=1S/C17H23N5O3/c1-11(9-24-3)21-15-14(18)16(20-10-19-15)22(2)13-8-6-5-7-12(13)17(23)25-4/h5-8,10-11H,9,18H2,1-4H3,(H,19,20,21)
InChIKeyUIFNKCDATJQQGX-UHFFFAOYSA-N
XLogP2.06
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate with MolForge

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Related Compounds

methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19148093
methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19147040
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 2-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19143246
4-N,6-N-bis(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 19154117
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538851
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
N'-[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19151417
methyl 2-(1-methoxypropan-2-ylamino)pyridine-3-carboxylate
CID 60722314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate (CID 19154066) is methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate is COCC(C)Nc1ncnc(N(C)c2ccccc2C(=O)OC)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is UIFNKCDATJQQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11(9-24-3)21-15-14(18)16(20-10-19-15)22(2)13-8-6-5-7-12(13)17(23)25-4/h5-8,10-11H,9,18H2,1-4H3,(H,19,20,21).
What are the key properties of methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 345.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 19154066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).