1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile

C19H22N4O3 — CID 133308264

IUPAC1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1c(N2CCCC(COc3ccccc3)C2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C19H22N4O3/c1-21-17(16(11-20)18(24)22(2)19(21)25)23-10-6-7-14(12-23)13-26-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10,12-13H2,1-2H3
InChIKeyJAPJBGCXQDKBAY-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.25
Rot. Bonds4

About 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 133308264) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID133308264
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1c(N2CCCC(COc3ccccc3)C2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C19H22N4O3/c1-21-17(16(11-20)18(24)22(2)19(21)25)23-10-6-7-14(12-23)13-26-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10,12-13H2,1-2H3
InChIKeyJAPJBGCXQDKBAY-UHFFFAOYSA-N
XLogP1.25
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 17449906
4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 35869067
4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133331953
4-[3-(dimethylamino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133287265
4-chloro-2-methyl-5-[3-(phenoxymethyl)piperidin-1-yl]pyridazin-3-one
CID 133308219
4-(3-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133446572
1,3-dimethyl-7-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 86971359
1,3-dimethyl-2,4-dioxo-6-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 36833360
1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile
CID 56797238
1,3-dimethyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-2,6-dioxopyrimidine-5-carbonitrile
CID 133316013
6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966308
4-methyl-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine
CID 133308306

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile (CID 133308264) is 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile is Cn1c(N2CCCC(COc3ccccc3)C2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is JAPJBGCXQDKBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-21-17(16(11-20)18(24)22(2)19(21)25)23-10-6-7-14(12-23)13-26-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10,12-13H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 133308264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).