methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate

C17H21N5O2 — CID 56719241

IUPACmethyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2Cc3cnc(CC(C)C)nc3C2)n1
InChIInChI=1S/C17H21N5O2/c1-10(2)5-15-18-7-12-8-22(9-14(12)20-15)17-19-11(3)6-13(21-17)16(23)24-4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyPZTGAQZIFVBSNA-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.08
Rot. Bonds4

About methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate

methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate (PubChem CID 56719241) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate
PubChem CID56719241
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2Cc3cnc(CC(C)C)nc3C2)n1
InChIInChI=1S/C17H21N5O2/c1-10(2)5-15-18-7-12-8-22(9-14(12)20-15)17-19-11(3)6-13(21-17)16(23)24-4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyPZTGAQZIFVBSNA-UHFFFAOYSA-N
XLogP2.08
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate (CID 56719241) is methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2Cc3cnc(CC(C)C)nc3C2)n1.
What is the InChIKey of methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate?
The InChIKey is PZTGAQZIFVBSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-10(2)5-15-18-7-12-8-22(9-14(12)20-15)17-19-11(3)6-13(21-17)16(23)24-4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate has a molecular weight of 327.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 56719241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).