1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea

C22H32N8O2S — CID 11397320

IUPAC1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCCCN(C)C)n3)s2)o1
InChIInChI=1S/C22H32N8O2S/c1-6-16-13-25-18(32-16)8-10-24-21(31)29-22-27-15(3)19(33-22)17-12-14(2)26-20(28-17)23-9-7-11-30(4)5/h12-13H,6-11H2,1-5H3,(H,23,26,28)(H2,24,27,29,31)
InChIKeyWBYGGZXUGGIBQG-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.50
Rot. Bonds11

About 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea

1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea (PubChem CID 11397320) has the molecular formula C22H32N8O2S and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
PubChem CID11397320
Molecular FormulaC22H32N8O2S
Molecular Weight472.62 g/mol
Exact Mass472.24
IUPAC Name1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCCCN(C)C)n3)s2)o1
InChIInChI=1S/C22H32N8O2S/c1-6-16-13-25-18(32-16)8-10-24-21(31)29-22-27-15(3)19(33-22)17-12-14(2)26-20(28-17)23-9-7-11-30(4)5/h12-13H,6-11H2,1-5H3,(H,23,26,28)(H2,24,27,29,31)
InChIKeyWBYGGZXUGGIBQG-UHFFFAOYSA-N
XLogP3.50
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
The IUPAC name of 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea (CID 11397320) is 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCCCN(C)C)n3)s2)o1.
What is the InChIKey of 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
The InChIKey is WBYGGZXUGGIBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O2S/c1-6-16-13-25-18(32-16)8-10-24-21(31)29-22-27-15(3)19(33-22)17-12-14(2)26-20(28-17)23-9-7-11-30(4)5/h12-13H,6-11H2,1-5H3,(H,23,26,28)(H2,24,27,29,31).
What are the key properties of 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea has a molecular weight of 472.62 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[3-(dimethylamino)propylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea is sourced from PubChem (CID 11397320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).