2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C16H27N3O — CID 114741234

IUPAC2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCOC(CC)(CC)c1nc2c(c(C(C)C)n1)CNC2
InChIInChI=1S/C16H27N3O/c1-6-16(7-2,20-8-3)15-18-13-10-17-9-12(13)14(19-15)11(4)5/h11,17H,6-10H2,1-5H3
InChIKeyKUNFFDAMQUGDEO-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.26
Rot. Bonds6

About 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114741234) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114741234
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCOC(CC)(CC)c1nc2c(c(C(C)C)n1)CNC2
InChIInChI=1S/C16H27N3O/c1-6-16(7-2,20-8-3)15-18-13-10-17-9-12(13)14(19-15)11(4)5/h11,17H,6-10H2,1-5H3
InChIKeyKUNFFDAMQUGDEO-UHFFFAOYSA-N
XLogP3.26
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114741234) is 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CCOC(CC)(CC)c1nc2c(c(C(C)C)n1)CNC2.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is KUNFFDAMQUGDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-16(7-2,20-8-3)15-18-13-10-17-9-12(13)14(19-15)11(4)5/h11,17H,6-10H2,1-5H3.
What are the key properties of 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 277.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114741234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).