3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile

C19H14N6O2 — CID 66659807

IUPAC3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2cccc(C#N)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H14N6O2/c1-11-10-21-18(23-13-4-2-3-12(7-13)9-20)25-17(11)22-14-5-6-16-15(8-14)24-19(26)27-16/h2-8,10H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyFKKDYXALQYMGCW-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.58
Rot. Bonds4

About 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile

3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 66659807) has the molecular formula C19H14N6O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID66659807
Molecular FormulaC19H14N6O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2cccc(C#N)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H14N6O2/c1-11-10-21-18(23-13-4-2-3-12(7-13)9-20)25-17(11)22-14-5-6-16-15(8-14)24-19(26)27-16/h2-8,10H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyFKKDYXALQYMGCW-UHFFFAOYSA-N
XLogP3.58
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 66659807) is 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2cccc(C#N)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FKKDYXALQYMGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2/c1-11-10-21-18(23-13-4-2-3-12(7-13)9-20)25-17(11)22-14-5-6-16-15(8-14)24-19(26)27-16/h2-8,10H,1H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 358.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 66659807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).