1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile

C14H18N6O2 — CID 94032472

IUPAC1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESC[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cn1cccn1
InChIInChI=1S/C14H18N6O2/c1-10(9-20-6-4-5-17-20)8-16-12-11(7-15)13(21)19(3)14(22)18(12)2/h4-6,10,16H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyOBRBAVOFCFLTKF-JTQLQIEISA-N
MW302.34 g/mol
LogP-0.10
Rot. Bonds5

About 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 94032472) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID94032472
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESC[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cn1cccn1
InChIInChI=1S/C14H18N6O2/c1-10(9-20-6-4-5-17-20)8-16-12-11(7-15)13(21)19(3)14(22)18(12)2/h4-6,10,16H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyOBRBAVOFCFLTKF-JTQLQIEISA-N
XLogP-0.10
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile (CID 94032472) is 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile is C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cn1cccn1.
What is the InChIKey of 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is OBRBAVOFCFLTKF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N6O2/c1-10(9-20-6-4-5-17-20)8-16-12-11(7-15)13(21)19(3)14(22)18(12)2/h4-6,10,16H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 302.34 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[(2S)-2-methyl-3-pyrazol-1-ylpropyl]amino]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 94032472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).