ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate

C19H25N5O2 — CID 138111474

IUPACethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Nc1nc2c(c(NCc3ccccc3)n1)CNC2
InChIInChI=1S/C19H25N5O2/c1-4-26-17(25)19(2,3)24-18-22-15-12-20-11-14(15)16(23-18)21-10-13-8-6-5-7-9-13/h5-9,20H,4,10-12H2,1-3H3,(H2,21,22,23,24)
InChIKeyONLSBGJDECXIMC-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.45
Rot. Bonds7

About ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate

ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate (PubChem CID 138111474) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate
PubChem CID138111474
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Nc1nc2c(c(NCc3ccccc3)n1)CNC2
InChIInChI=1S/C19H25N5O2/c1-4-26-17(25)19(2,3)24-18-22-15-12-20-11-14(15)16(23-18)21-10-13-8-6-5-7-9-13/h5-9,20H,4,10-12H2,1-3H3,(H2,21,22,23,24)
InChIKeyONLSBGJDECXIMC-UHFFFAOYSA-N
XLogP2.45
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate with MolForge

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Related Compounds

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CID 138112745
N-benzyl-2-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
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ethyl 2-(benzylamino)-3-methoxy-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate (CID 138111474) is ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)Nc1nc2c(c(NCc3ccccc3)n1)CNC2.
What is the InChIKey of ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate?
The InChIKey is ONLSBGJDECXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-4-26-17(25)19(2,3)24-18-22-15-12-20-11-14(15)16(23-18)21-10-13-8-6-5-7-9-13/h5-9,20H,4,10-12H2,1-3H3,(H2,21,22,23,24).
What are the key properties of ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate?
ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate has a molecular weight of 355.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate is sourced from PubChem (CID 138111474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).