4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H19ClN4O3 — CID 133311570

IUPAC4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOC(c1ccc(Cl)cc1)C(C)Nc1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H19ClN4O3/c1-10(14(25-4)11-5-7-12(18)8-6-11)20-15-13(9-19)16(23)22(3)17(24)21(15)2/h5-8,10,14,20H,1-4H3
InChIKeyROXLXOYTNVYZRM-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.80
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133311570) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133311570
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOC(c1ccc(Cl)cc1)C(C)Nc1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H19ClN4O3/c1-10(14(25-4)11-5-7-12(18)8-6-11)20-15-13(9-19)16(23)22(3)17(24)21(15)2/h5-8,10,14,20H,1-4H3
InChIKeyROXLXOYTNVYZRM-UHFFFAOYSA-N
XLogP1.80
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133311570) is 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is COC(c1ccc(Cl)cc1)C(C)Nc1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ROXLXOYTNVYZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10(14(25-4)11-5-7-12(18)8-6-11)20-15-13(9-19)16(23)22(3)17(24)21(15)2/h5-8,10,14,20H,1-4H3.
What are the key properties of 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 362.82 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133311570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).