1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea

C41H66N18O6 — CID 158452672

IUPAC1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCC(C)NC(=O)NCC1=NCC=C1.CC(C)NC(=O)NCc1ncccn1.CC(C)NC(=O)NCc1ncn[nH]1.CC(C)NC(=O)Nc1cccnc1.CC(C)NC(=O)Nc1ccon1
InChIInChI=1S/C9H14N4O.C9H15N3O.C9H13N3O.C7H13N5O.C7H11N3O2/c1-7(2)13-9(14)12-6-8-10-4-3-5-11-8;1-7(2)12-9(13)11-6-8-4-3-5-10-8;1-7(2)11-9(13)12-8-4-3-5-10-6-8;1-5(2)11-7(13)8-3-6-9-4-10-12-6;1-5(2)8-7(11)9-6-3-4-12-10-6/h3-5,7H,6H2,1-2H3,(H2,12,13,14);3-4,7H,5-6H2,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H2,11,12,13);4-5H,3H2,1-2H3,(H2,8,11,13)(H,9,10,12);3-5H,1-2H3,(H2,8,9,10,11)
InChIKeyHEEOSWGOZXKAME-UHFFFAOYSA-N
MW907.10 g/mol
LogP4.22
Rot. Bonds13

About 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea

1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 158452672) has the molecular formula C41H66N18O6 and a molecular weight of 907.10 g/mol. Its IUPAC name is 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID158452672
Molecular FormulaC41H66N18O6
Molecular Weight907.10 g/mol
Exact Mass906.54
IUPAC Name1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCC(C)NC(=O)NCC1=NCC=C1.CC(C)NC(=O)NCc1ncccn1.CC(C)NC(=O)NCc1ncn[nH]1.CC(C)NC(=O)Nc1cccnc1.CC(C)NC(=O)Nc1ccon1
InChIInChI=1S/C9H14N4O.C9H15N3O.C9H13N3O.C7H13N5O.C7H11N3O2/c1-7(2)13-9(14)12-6-8-10-4-3-5-11-8;1-7(2)12-9(13)11-6-8-4-3-5-10-8;1-7(2)11-9(13)12-8-4-3-5-10-6-8;1-5(2)11-7(13)8-3-6-9-4-10-12-6;1-5(2)8-7(11)9-6-3-4-12-10-6/h3-5,7H,6H2,1-2H3,(H2,12,13,14);3-4,7H,5-6H2,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H2,11,12,13);4-5H,3H2,1-2H3,(H2,8,11,13)(H,9,10,12);3-5H,1-2H3,(H2,8,9,10,11)
InChIKeyHEEOSWGOZXKAME-UHFFFAOYSA-N
XLogP4.22
TPSA324.28 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.10
LogP ≤ 54.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea with MolForge

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Related Compounds

1-(4-methyl-1,2-oxazol-3-yl)-3-[(3R)-1-(3-pyridin-2-ylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 172456329
N-(3-fluoro-4-pyridinyl)-6-methyl-8-(1,2-oxazol-3-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 70827941
N-[2-methyl-6-[2-(1H-pyrazol-5-ylamino)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,2-oxazol-3-amine
CID 67535071
N-[2-methyl-6-[5-(1H-pyrazol-5-yl)-6H-imidazo[1,2-b]pyridazin-8-yl]pyrimidin-4-yl]-1,2-oxazol-3-amine
CID 123609171
ethane;pentakis(2-methylpropane);1,2-oxazole;1H-pyrazole;bis(pyridine);[1,2,4]triazolo[1,5-a]pyridine
CID 158378466
1H-imidazole;1,2,4-oxadiazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine
CID 158837541
1H-imidazole;1,2-oxazole;1H-pyrazole;pyridine;1H-1,2,4-triazole
CID 161574184

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 158452672) is 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea is CC(C)NC(=O)NCC1=NCC=C1.CC(C)NC(=O)NCc1ncccn1.CC(C)NC(=O)NCc1ncn[nH]1.CC(C)NC(=O)Nc1cccnc1.CC(C)NC(=O)Nc1ccon1.
What is the InChIKey of 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is HEEOSWGOZXKAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O.C9H15N3O.C9H13N3O.C7H13N5O.C7H11N3O2/c1-7(2)13-9(14)12-6-8-10-4-3-5-11-8;1-7(2)12-9(13)11-6-8-4-3-5-10-8;1-7(2)11-9(13)12-8-4-3-5-10-6-8;1-5(2)11-7(13)8-3-6-9-4-10-12-6;1-5(2)8-7(11)9-6-3-4-12-10-6/h3-5,7H,6H2,1-2H3,(H2,12,13,14);3-4,7H,5-6H2,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H2,11,12,13);4-5H,3H2,1-2H3,(H2,8,11,13)(H,9,10,12);3-5H,1-2H3,(H2,8,9,10,11).
What are the key properties of 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 907.10 g/mol, XLogP of 4.22, 13 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-3-yl)-3-propan-2-ylurea;1-propan-2-yl-3-pyridin-3-ylurea;1-propan-2-yl-3-(pyrimidin-2-ylmethyl)urea;1-propan-2-yl-3-(2H-pyrrol-5-ylmethyl)urea;1-propan-2-yl-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 158452672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).