4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile

C18H16N6O — CID 135350832

IUPAC4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile
SMILESC/C=C/c1cc(C#N)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C18H16N6O/c1-2-3-14-8-13(9-19)4-5-16(14)24(10-15-11-25-12-22-15)17-6-7-21-18(20)23-17/h2-8,11-12H,10H2,1H3,(H2,20,21,23)/b3-2+
InChIKeyBLBFXKLFASEFRW-NSCUHMNNSA-N
MW332.37 g/mol
LogP3.29
Rot. Bonds5

About 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile

4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile (PubChem CID 135350832) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile
PubChem CID135350832
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile
SMILESC/C=C/c1cc(C#N)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C18H16N6O/c1-2-3-14-8-13(9-19)4-5-16(14)24(10-15-11-25-12-22-15)17-6-7-21-18(20)23-17/h2-8,11-12H,10H2,1H3,(H2,20,21,23)/b3-2+
InChIKeyBLBFXKLFASEFRW-NSCUHMNNSA-N
XLogP3.29
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile (CID 135350832) is 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile is C/C=C/c1cc(C#N)ccc1N(Cc1cocn1)c1ccnc(N)n1.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile?
The InChIKey is BLBFXKLFASEFRW-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H16N6O/c1-2-3-14-8-13(9-19)4-5-16(14)24(10-15-11-25-12-22-15)17-6-7-21-18(20)23-17/h2-8,11-12H,10H2,1H3,(H2,20,21,23)/b3-2+.
What are the key properties of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile?
4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile has a molecular weight of 332.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzonitrile is sourced from PubChem (CID 135350832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).