1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile

C16H20N6O3 — CID 129006794

IUPAC1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1nccc1[C@@H]1OCC[C@H]1CNc1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H20N6O3/c1-20-14(11(8-17)15(23)21(2)16(20)24)18-9-10-5-7-25-13(10)12-4-6-19-22(12)3/h4,6,10,13,18H,5,7,9H2,1-3H3/t10-,13+/m0/s1
InChIKeyWDYBLTGQPQRBLM-GXFFZTMASA-N
MW344.38 g/mol
LogP-0.12
Rot. Bonds4

About 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 129006794) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID129006794
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1nccc1[C@@H]1OCC[C@H]1CNc1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H20N6O3/c1-20-14(11(8-17)15(23)21(2)16(20)24)18-9-10-5-7-25-13(10)12-4-6-19-22(12)3/h4,6,10,13,18H,5,7,9H2,1-3H3/t10-,13+/m0/s1
InChIKeyWDYBLTGQPQRBLM-GXFFZTMASA-N
XLogP-0.12
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile (CID 129006794) is 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile is Cn1nccc1[C@@H]1OCC[C@H]1CNc1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is WDYBLTGQPQRBLM-GXFFZTMASA-N. The full InChI is InChI=1S/C16H20N6O3/c1-20-14(11(8-17)15(23)21(2)16(20)24)18-9-10-5-7-25-13(10)12-4-6-19-22(12)3/h4,6,10,13,18H,5,7,9H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 344.38 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 129006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).