6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione

C23H35N5O2 — CID 59073682

IUPAC6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCNCC3CCNC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C23H35N5O2/c1-3-19-13-20(8-7-17(19)2)26-21-14-22(29)28(23(30)27-21)12-6-4-5-10-24-15-18-9-11-25-16-18/h7-8,13-14,18,24-26H,3-6,9-12,15-16H2,1-2H3,(H,27,30)
InChIKeyOGQYVUKEUWJDOB-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.52
Rot. Bonds11

About 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione (PubChem CID 59073682) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione
PubChem CID59073682
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCNCC3CCNC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C23H35N5O2/c1-3-19-13-20(8-7-17(19)2)26-21-14-22(29)28(23(30)27-21)12-6-4-5-10-24-15-18-9-11-25-16-18/h7-8,13-14,18,24-26H,3-6,9-12,15-16H2,1-2H3,(H,27,30)
InChIKeyOGQYVUKEUWJDOB-UHFFFAOYSA-N
XLogP2.52
TPSA90.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione
CID 58656372
3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 11759662
6-(3,4-dimethylanilino)-3-ethyl-1H-pyrimidine-2,4-dione
CID 7080834
3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 509275
1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 23499111
2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid
CID 44555032
(3R)-N-(4-ethyl-3-methylphenyl)pyrrolidin-3-amine
CID 71052306
2-(3,4-dimethylphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208960
7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 69169115
6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
CID 142197084
N-(3-butyl-4-methylphenyl)piperidin-4-amine
CID 69343774
2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde
CID 142197032

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione (CID 59073682) is 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCCNCC3CCNC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OGQYVUKEUWJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-3-19-13-20(8-7-17(19)2)26-21-14-22(29)28(23(30)27-21)12-6-4-5-10-24-15-18-9-11-25-16-18/h7-8,13-14,18,24-26H,3-6,9-12,15-16H2,1-2H3,(H,27,30).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione has a molecular weight of 413.57 g/mol, XLogP of 2.52, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 59073682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).