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

C23H29N9O2S — CID 11202758

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCCCn4ccnc4)n3)s2)o1
InChIInChI=1S/C23H29N9O2S/c1-4-17-13-27-19(34-17)6-8-26-22(33)31-23-29-16(3)20(35-23)18-12-15(2)28-21(30-18)25-7-5-10-32-11-9-24-14-32/h9,11-14H,4-8,10H2,1-3H3,(H,25,28,30)(H2,26,29,31,33)
InChIKeyNZNCMUHILZFWTD-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.83
Rot. Bonds11

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

1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 11202758) has the molecular formula C23H29N9O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID11202758
Molecular FormulaC23H29N9O2S
Molecular Weight495.61 g/mol
Exact Mass495.22
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCCCn4ccnc4)n3)s2)o1
InChIInChI=1S/C23H29N9O2S/c1-4-17-13-27-19(34-17)6-8-26-22(33)31-23-29-16(3)20(35-23)18-12-15(2)28-21(30-18)25-7-5-10-32-11-9-24-14-32/h9,11-14H,4-8,10H2,1-3H3,(H,25,28,30)(H2,26,29,31,33)
InChIKeyNZNCMUHILZFWTD-UHFFFAOYSA-N
XLogP3.83
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea with MolForge

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Related Compounds

1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
CID 87307750
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone
CID 72892657
2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544221
1-(3-imidazol-1-ylpropyl)-3-(5-methyl-2-pyridinyl)urea
CID 86788667
N'-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide
CID 136641378
1-(4-imidazol-1-ylbutyl)-3-pyrazin-2-ylurea
CID 110492282
5-ethyl-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide
CID 47027033
1-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87306595
N-[4-methyl-5-[2-(2-methylbutan-2-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 91284431
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
3-ethyl-N-(4-imidazol-1-ylbutyl)-1,2,4-thiadiazol-5-amine
CID 65277183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea (CID 11202758) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCCCn4ccnc4)n3)s2)o1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is NZNCMUHILZFWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2S/c1-4-17-13-27-19(34-17)6-8-26-22(33)31-23-29-16(3)20(35-23)18-12-15(2)28-21(30-18)25-7-5-10-32-11-9-24-14-32/h9,11-14H,4-8,10H2,1-3H3,(H,25,28,30)(H2,26,29,31,33).
What are the key properties of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea?
1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 495.61 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[5-[2-(3-imidazol-1-ylpropylamino)-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).