(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone

C16H19N5O2 — CID 56739691

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cn1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)14-17-7-11-8-21(9-12(11)20-14)13(22)10-5-18-15(23-4)19-6-10/h5-7H,8-9H2,1-4H3
InChIKeyXVKXSLCYRRKZBN-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.73
Rot. Bonds2

About (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone (PubChem CID 56739691) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone
PubChem CID56739691
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cn1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)14-17-7-11-8-21(9-12(11)20-14)13(22)10-5-18-15(23-4)19-6-10/h5-7H,8-9H2,1-4H3
InChIKeyXVKXSLCYRRKZBN-UHFFFAOYSA-N
XLogP1.73
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone (CID 56739691) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone is COc1ncc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cn1.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone?
The InChIKey is XVKXSLCYRRKZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-16(2,3)14-17-7-11-8-21(9-12(11)20-14)13(22)10-5-18-15(23-4)19-6-10/h5-7H,8-9H2,1-4H3.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone has a molecular weight of 313.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxypyrimidin-5-yl)methanone is sourced from PubChem (CID 56739691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).