1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile

C16H16N6O3 — CID 94026746

IUPAC1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H16N6O3/c1-8(9-4-5-11-12(6-9)20-15(24)19-11)18-13-10(7-17)14(23)22(3)16(25)21(13)2/h4-6,8,18H,1-3H3,(H2,19,20,24)/t8-/m1/s1
InChIKeySLPWIGVQZRBRKZ-MRVPVSSYSA-N
MW340.34 g/mol
LogP0.30
Rot. Bonds3

About 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 94026746) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID94026746
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H16N6O3/c1-8(9-4-5-11-12(6-9)20-15(24)19-11)18-13-10(7-17)14(23)22(3)16(25)21(13)2/h4-6,8,18H,1-3H3,(H2,19,20,24)/t8-/m1/s1
InChIKeySLPWIGVQZRBRKZ-MRVPVSSYSA-N
XLogP0.30
TPSA128.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-4-(3-methylbutan-2-ylamino)-2,6-dioxopyrimidine-5-carbonitrile
CID 51322324
1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-pyridin-2-ylethyl]amino]pyrimidine-5-carbonitrile
CID 41023972
5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146976
3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146975
4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133311570
5-[1-(4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201319
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133273669
5-[1-(4-iodoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43124298
5-[[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79539168
5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200548
5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 94026746) is 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SLPWIGVQZRBRKZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-8(9-4-5-11-12(6-9)20-15(24)19-11)18-13-10(7-17)14(23)22(3)16(25)21(13)2/h4-6,8,18H,1-3H3,(H2,19,20,24)/t8-/m1/s1.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 94026746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).