1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C19H23N5O2 — CID 4910465

IUPAC1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C19H23N5O2/c1-12(2)23-10-15-17(21-11-23)24(19(26)22-18(15)25)8-7-13-9-20-16-6-4-3-5-14(13)16/h3-6,9,12,20-21H,7-8,10-11H2,1-2H3,(H,22,25,26)
InChIKeyHXYRFSYBZMHLSI-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.85
Rot. Bonds4

About 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 4910465) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID4910465
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C19H23N5O2/c1-12(2)23-10-15-17(21-11-23)24(19(26)22-18(15)25)8-7-13-9-20-16-6-4-3-5-14(13)16/h3-6,9,12,20-21H,7-8,10-11H2,1-2H3,(H,22,25,26)
InChIKeyHXYRFSYBZMHLSI-UHFFFAOYSA-N
XLogP1.85
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(1S)-1-phenylethyl]-1-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7710968
6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 137340660
4-[2-(1H-indol-3-yl)ethyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 87890526
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
5-(1-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]-1-methylimidazolidine-2,4-dione
CID 167774874
3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
CID 86115872
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 4910465) is 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is HXYRFSYBZMHLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12(2)23-10-15-17(21-11-23)24(19(26)22-18(15)25)8-7-13-9-20-16-6-4-3-5-14(13)16/h3-6,9,12,20-21H,7-8,10-11H2,1-2H3,(H,22,25,26).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 353.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4910465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).