3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione

C16H19N3O2 — CID 151665969

IUPAC3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione
SMILES[2H]c1c([2H])c([2H])c([C@H](C)Nc2cc(=O)n(C3CCC3)c(=O)[nH]2)c([2H])c1[2H]
InChIInChI=1S/C16H19N3O2/c1-11(12-6-3-2-4-7-12)17-14-10-15(20)19(16(21)18-14)13-8-5-9-13/h2-4,6-7,10-11,13,17H,5,8-9H2,1H3,(H,18,21)/t11-/m0/s1/i2D,3D,4D,6D,7D
InChIKeyQXNMPBBSISVXGG-CJFAVPRESA-N
MW290.38 g/mol
LogP2.43
Rot. Bonds4

About 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione

3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione (PubChem CID 151665969) has the molecular formula C16H19N3O2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione
PubChem CID151665969
Molecular FormulaC16H19N3O2
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione
SMILES[2H]c1c([2H])c([2H])c([C@H](C)Nc2cc(=O)n(C3CCC3)c(=O)[nH]2)c([2H])c1[2H]
InChIInChI=1S/C16H19N3O2/c1-11(12-6-3-2-4-7-12)17-14-10-15(20)19(16(21)18-14)13-8-5-9-13/h2-4,6-7,10-11,13,17H,5,8-9H2,1H3,(H,18,21)/t11-/m0/s1/i2D,3D,4D,6D,7D
InChIKeyQXNMPBBSISVXGG-CJFAVPRESA-N
XLogP2.43
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione (CID 151665969) is 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione is [2H]c1c([2H])c([2H])c([C@H](C)Nc2cc(=O)n(C3CCC3)c(=O)[nH]2)c([2H])c1[2H].
What is the InChIKey of 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is QXNMPBBSISVXGG-CJFAVPRESA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(12-6-3-2-4-7-12)17-14-10-15(20)19(16(21)18-14)13-8-5-9-13/h2-4,6-7,10-11,13,17H,5,8-9H2,1H3,(H,18,21)/t11-/m0/s1/i2D,3D,4D,6D,7D.
What are the key properties of 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione?
3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 290.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 151665969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).