2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile

C18H19N5O — CID 91086341

IUPAC2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile
SMILESCCN(c1nccc(C(C#N)c2nc3ccccc3o2)n1)C(C)C
InChIInChI=1S/C18H19N5O/c1-4-23(12(2)3)18-20-10-9-14(22-18)13(11-19)17-21-15-7-5-6-8-16(15)24-17/h5-10,12-13H,4H2,1-3H3
InChIKeyOKEDJRWOUJITSI-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.51
Rot. Bonds5

About 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile (PubChem CID 91086341) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile
PubChem CID91086341
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile
SMILESCCN(c1nccc(C(C#N)c2nc3ccccc3o2)n1)C(C)C
InChIInChI=1S/C18H19N5O/c1-4-23(12(2)3)18-20-10-9-14(22-18)13(11-19)17-21-15-7-5-6-8-16(15)24-17/h5-10,12-13H,4H2,1-3H3
InChIKeyOKEDJRWOUJITSI-UHFFFAOYSA-N
XLogP3.51
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91223144
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
CID 90752419
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 91220231
2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
CID 90851687
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile
CID 90849575
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile
CID 2348273
2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile
CID 95971400
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile
CID 13373834

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile (CID 91086341) is 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile is CCN(c1nccc(C(C#N)c2nc3ccccc3o2)n1)C(C)C.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile?
The InChIKey is OKEDJRWOUJITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-4-23(12(2)3)18-20-10-9-14(22-18)13(11-19)17-21-15-7-5-6-8-16(15)24-17/h5-10,12-13H,4H2,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile has a molecular weight of 321.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 91086341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).