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

C21H20N4O3 — CID 17462205

IUPAC1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCn1c(NCc2ccccc2COc2ccccc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C21H20N4O3/c1-24-19(18(12-22)20(26)25(2)21(24)27)23-13-15-8-6-7-9-16(15)14-28-17-10-4-3-5-11-17/h3-11,23H,13-14H2,1-2H3
InChIKeyYBKAWKZYQKDXMJ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.15
Rot. Bonds6

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

1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 17462205) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID17462205
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCn1c(NCc2ccccc2COc2ccccc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C21H20N4O3/c1-24-19(18(12-22)20(26)25(2)21(24)27)23-13-15-8-6-7-9-16(15)14-28-17-10-4-3-5-11-17/h3-11,23H,13-14H2,1-2H3
InChIKeyYBKAWKZYQKDXMJ-UHFFFAOYSA-N
XLogP2.15
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-2,4-dioxo-6-[[(1R,2R)-2-phenoxycyclopentyl]amino]pyrimidine-5-carbonitrile
CID 95316865
4-[2-[(S)-benzylsulfinyl]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95620024
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 51078312
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-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile
CID 47080477
1-methyl-3-(phenoxymethyl)pyridin-2-one
CID 11424456
4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 94811369
1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 133308264
1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile
CID 100710657
4-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 18231342
4-[[(2R)-2-(2,3-dihydroindol-1-yl)propyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 32810633
6-(benzylamino)-5-iodo-1,3-dimethylpyrimidine-2,4-dione
CID 72696483

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 17462205) is 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is Cn1c(NCc2ccccc2COc2ccccc2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is YBKAWKZYQKDXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-24-19(18(12-22)20(26)25(2)21(24)27)23-13-15-8-6-7-9-16(15)14-28-17-10-4-3-5-11-17/h3-11,23H,13-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 376.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 17462205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).