5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole

C17H25N5O — CID 29182505

IUPAC5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCC(C)Cc1cc(CN2CCCN(c3ncccn3)CC2)no1
InChIInChI=1S/C17H25N5O/c1-14(2)11-16-12-15(20-23-16)13-21-7-4-8-22(10-9-21)17-18-5-3-6-19-17/h3,5-6,12,14H,4,7-11,13H2,1-2H3
InChIKeyLGRZQNOFDKDMBQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.38
Rot. Bonds5

About 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole

5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (PubChem CID 29182505) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
PubChem CID29182505
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCC(C)Cc1cc(CN2CCCN(c3ncccn3)CC2)no1
InChIInChI=1S/C17H25N5O/c1-14(2)11-16-12-15(20-23-16)13-21-7-4-8-22(10-9-21)17-18-5-3-6-19-17/h3,5-6,12,14H,4,7-11,13H2,1-2H3
InChIKeyLGRZQNOFDKDMBQ-UHFFFAOYSA-N
XLogP2.38
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
3-(4-methylphenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 36921264
1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 77079403
2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939008
2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
CID 118773241
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
2-(2-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 6467633
2-methyl-N-[[5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62419602
3-(2-methylpropyl)-5-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 134018585
N-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 62437894
[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80719354
5-(2-methylpropyl)-3-[(2-pyridin-2-ylpiperidin-1-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154889805

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (CID 29182505) is 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is CC(C)Cc1cc(CN2CCCN(c3ncccn3)CC2)no1.
What is the InChIKey of 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The InChIKey is LGRZQNOFDKDMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-14(2)11-16-12-15(20-23-16)13-21-7-4-8-22(10-9-21)17-18-5-3-6-19-17/h3,5-6,12,14H,4,7-11,13H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole has a molecular weight of 315.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 29182505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).