1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone

C18H15N5O3S — CID 158319943

IUPAC1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H15N5O3S/c1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17/h2-6,8H,7,9-10H2,1H3
InChIKeyDEHCUHXPVOHZGR-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.90
Rot. Bonds4

About 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone

1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone (PubChem CID 158319943) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone
PubChem CID158319943
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H15N5O3S/c1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17/h2-6,8H,7,9-10H2,1H3
InChIKeyDEHCUHXPVOHZGR-UHFFFAOYSA-N
XLogP2.90
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
The IUPAC name of 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone (CID 158319943) is 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone is Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
The InChIKey is DEHCUHXPVOHZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17/h2-6,8H,7,9-10H2,1H3.
What are the key properties of 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone has a molecular weight of 381.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 158319943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).