1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile

C18H19N3O4 — CID 38778726

IUPAC1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COCc2ccccc2)c1=O
InChIInChI=1S/C18H19N3O4/c19-8-14-9-20(15-6-7-15)18(24)21(17(14)23)10-16(22)12-25-11-13-4-2-1-3-5-13/h1-5,9,15-16,22H,6-7,10-12H2/t16-/m0/s1
InChIKeyGFDJKVDOEJMJBS-INIZCTEOSA-N
MW341.37 g/mol
LogP0.79
Rot. Bonds7

About 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile

1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 38778726) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID38778726
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COCc2ccccc2)c1=O
InChIInChI=1S/C18H19N3O4/c19-8-14-9-20(15-6-7-15)18(24)21(17(14)23)10-16(22)12-25-11-13-4-2-1-3-5-13/h1-5,9,15-16,22H,6-7,10-12H2/t16-/m0/s1
InChIKeyGFDJKVDOEJMJBS-INIZCTEOSA-N
XLogP0.79
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350
4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 75114895
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylmethoxypropan-2-ol
CID 60768507
(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314
1-(2,6-dimethylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol chloride
CID 21236643
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 38778726) is 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COCc2ccccc2)c1=O.
What is the InChIKey of 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is GFDJKVDOEJMJBS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-8-14-9-20(15-6-7-15)18(24)21(17(14)23)10-16(22)12-25-11-13-4-2-1-3-5-13/h1-5,9,15-16,22H,6-7,10-12H2/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 38778726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).