1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile

C19H21N5O2 — CID 47080477

IUPAC1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C19H21N5O2/c1-10-6-13(16-14(7-10)11(2)12(3)22-16)9-21-17-15(8-20)18(25)24(5)19(26)23(17)4/h6-7,21-22H,9H2,1-5H3
InChIKeyYQCOEUYCIMRJSS-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.97
Rot. Bonds3

About 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 47080477) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID47080477
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C19H21N5O2/c1-10-6-13(16-14(7-10)11(2)12(3)22-16)9-21-17-15(8-20)18(25)24(5)19(26)23(17)4/h6-7,21-22H,9H2,1-5H3
InChIKeyYQCOEUYCIMRJSS-UHFFFAOYSA-N
XLogP1.97
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile
CID 133307757
1,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2,6-dioxopyrimidine-5-carbonitrile
CID 133272617
1,3-dimethyl-2,4-dioxo-6-[[2-(phenoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 17462205
4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 94811369
1,2-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]imidazole-4-sulfonamide
CID 56861583
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
CID 98474413
2-(4-oxo-1,3-thiazolidin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
CID 51093568
1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
CID 95557957
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 42947573
2-methyl-1-prop-2-ynyl-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine
CID 119148946
4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133347972
2-(5-methylpyrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
CID 56877833

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile (CID 47080477) is 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile is Cc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH]c(C)c(C)c2c1.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is YQCOEUYCIMRJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-10-6-13(16-14(7-10)11(2)12(3)22-16)9-21-17-15(8-20)18(25)24(5)19(26)23(17)4/h6-7,21-22H,9H2,1-5H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[(2,3,5-trimethyl-1H-indol-7-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 47080477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).