2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile

C22H20N6O2 — CID 178059060

IUPAC2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile
SMILESCc1cncc(-n2c(=O)c(-n3ncc4ccccc43)c(C)n(C(C)(C)C#N)c2=O)c1
InChIInChI=1S/C22H20N6O2/c1-14-9-17(12-24-10-14)26-20(29)19(15(2)27(21(26)30)22(3,4)13-23)28-18-8-6-5-7-16(18)11-25-28/h5-12H,1-4H3
InChIKeyOCBXEXVPDKYUQH-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.61
Rot. Bonds3

About 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile

2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile (PubChem CID 178059060) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile
PubChem CID178059060
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile
SMILESCc1cncc(-n2c(=O)c(-n3ncc4ccccc43)c(C)n(C(C)(C)C#N)c2=O)c1
InChIInChI=1S/C22H20N6O2/c1-14-9-17(12-24-10-14)26-20(29)19(15(2)27(21(26)30)22(3,4)13-23)28-18-8-6-5-7-16(18)11-25-28/h5-12H,1-4H3
InChIKeyOCBXEXVPDKYUQH-UHFFFAOYSA-N
XLogP2.61
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 178059188
2-[5-indazol-2-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058982
2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione
CID 178058957
4-indazol-1-yl-2,6-dimethylpyridine-3-carbonitrile
CID 81060210
4-indazol-1-yl-3-methylbenzoic acid
CID 62120447
2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058827
1-(2-chloro-6-methylphenyl)indazole
CID 117063200
3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772529
1-(4-methyl-2-pyridinyl)indazole
CID 58206221
3,5-difluoro-4-indazol-1-ylbenzoic acid
CID 63075994
2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile
CID 140661309
1-naphthalen-2-ylindazole
CID 134338014

Frequently Asked Questions

What is the IUPAC name of 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile (CID 178059060) is 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile is Cc1cncc(-n2c(=O)c(-n3ncc4ccccc43)c(C)n(C(C)(C)C#N)c2=O)c1.
What is the InChIKey of 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile?
The InChIKey is OCBXEXVPDKYUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-9-17(12-24-10-14)26-20(29)19(15(2)27(21(26)30)22(3,4)13-23)28-18-8-6-5-7-16(18)11-25-28/h5-12H,1-4H3.
What are the key properties of 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile?
2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile has a molecular weight of 400.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 178059060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).