butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane

C20H39N3O2 — CID 143738873

IUPACbutane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
SMILESCC.CC.CCCC.Cc1ncnc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O2.C4H10.2C2H6/c1-8-9-5-15(6-10(9)14-7-13-8)11(16)17-12(2,3)4;1-3-4-2;2*1-2/h7H,5-6H2,1-4H3;3-4H2,1-2H3;2*1-2H3
InChIKeyMDQXDZDPIXMYRR-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.89
Rot. Bonds1

About butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane

butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane (PubChem CID 143738873) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane.

Molecular Properties

Compound Namebutane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
PubChem CID143738873
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Namebutane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
SMILESCC.CC.CCCC.Cc1ncnc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O2.C4H10.2C2H6/c1-8-9-5-15(6-10(9)14-7-13-8)11(16)17-12(2,3)4;1-3-4-2;2*1-2/h7H,5-6H2,1-4H3;3-4H2,1-2H3;2*1-2H3
InChIKeyMDQXDZDPIXMYRR-UHFFFAOYSA-N
XLogP5.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-Chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 56924366
tert-Butyl 1-methyl-6,7-dihydro-1H-imidazo(4,5-c)pyridine-5(4H)-carboxylate
CID 57481585
tert-butyl 2-chloro-5H,6H,7H-pyrrolo(3,4-d)pyrimidine-6-carboxylate
CID 66570699
tert-Butyl 4-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 71630760
tert-butyl 4-fluoro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599564
tert-butyl 4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599640
tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599647
2,2-Difluoropropyl 2-amino-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
CID 168228339
CID 168228532
CID 168228532
Tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174329494
tert-butyl 4-(3-fluoropyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 176372354
2,2-Difluoropropyl 2-amino-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168228340

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
The IUPAC name of butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane (CID 143738873) is butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane.
What is the SMILES notation for butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
The canonical SMILES for butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane is CC.CC.CCCC.Cc1ncnc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
The InChIKey is MDQXDZDPIXMYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.C4H10.2C2H6/c1-8-9-5-15(6-10(9)14-7-13-8)11(16)17-12(2,3)4;1-3-4-2;2*1-2/h7H,5-6H2,1-4H3;3-4H2,1-2H3;2*1-2H3.
What are the key properties of butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane has a molecular weight of 353.55 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane is sourced from PubChem (CID 143738873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).