1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one

C14H19N7O — CID 56745642

IUPAC1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCn1cnnn1)C2
InChIInChI=1S/C14H19N7O/c1-10(2)5-13-15-6-11-7-20(8-12(11)17-13)14(22)3-4-21-9-16-18-19-21/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyXMZAHNLGVIECLN-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.59
Rot. Bonds5

About 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one

1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 56745642) has the molecular formula C14H19N7O and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID56745642
Molecular FormulaC14H19N7O
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCn1cnnn1)C2
InChIInChI=1S/C14H19N7O/c1-10(2)5-13-15-6-11-7-20(8-12(11)17-13)14(22)3-4-21-9-16-18-19-21/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyXMZAHNLGVIECLN-UHFFFAOYSA-N
XLogP0.59
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one (CID 56745642) is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one is CC(C)Cc1ncc2c(n1)CN(C(=O)CCn1cnnn1)C2.
What is the InChIKey of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is XMZAHNLGVIECLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O/c1-10(2)5-13-15-6-11-7-20(8-12(11)17-13)14(22)3-4-21-9-16-18-19-21/h6,9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 301.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 56745642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).