2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine

C17H29N3 — CID 167253180

IUPAC2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCC(C)N1Cc2nc(C(C)(C)C)nc(C(C)(C)C)c2C1
InChIInChI=1S/C17H29N3/c1-11(2)20-9-12-13(10-20)18-15(17(6,7)8)19-14(12)16(3,4)5/h11H,9-10H2,1-8H3
InChIKeyYCWMHLVCSYHKFO-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.80
Rot. Bonds1

About 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine

2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 167253180) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID167253180
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCC(C)N1Cc2nc(C(C)(C)C)nc(C(C)(C)C)c2C1
InChIInChI=1S/C17H29N3/c1-11(2)20-9-12-13(10-20)18-15(17(6,7)8)19-14(12)16(3,4)5/h11H,9-10H2,1-8H3
InChIKeyYCWMHLVCSYHKFO-UHFFFAOYSA-N
XLogP3.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 167253180) is 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine is CC(C)N1Cc2nc(C(C)(C)C)nc(C(C)(C)C)c2C1.
What is the InChIKey of 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is YCWMHLVCSYHKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-11(2)20-9-12-13(10-20)18-15(17(6,7)8)19-14(12)16(3,4)5/h11H,9-10H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 275.44 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 167253180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).