2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile

C16H18N6 — CID 23069241

IUPAC2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccccc3C#N)nc(N)n2)C1
InChIInChI=1S/C16H18N6/c1-19-12-6-7-22(10-12)15-8-14(20-16(18)21-15)13-5-3-2-4-11(13)9-17/h2-5,8,12,19H,6-7,10H2,1H3,(H2,18,20,21)
InChIKeyWNBXAXULIZRCEG-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.40
Rot. Bonds3

About 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile

2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 23069241) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile
PubChem CID23069241
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccccc3C#N)nc(N)n2)C1
InChIInChI=1S/C16H18N6/c1-19-12-6-7-22(10-12)15-8-14(20-16(18)21-15)13-5-3-2-4-11(13)9-17/h2-5,8,12,19H,6-7,10H2,1H3,(H2,18,20,21)
InChIKeyWNBXAXULIZRCEG-UHFFFAOYSA-N
XLogP1.40
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile (CID 23069241) is 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile is CNC1CCN(c2cc(-c3ccccc3C#N)nc(N)n2)C1.
What is the InChIKey of 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is WNBXAXULIZRCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c1-19-12-6-7-22(10-12)15-8-14(20-16(18)21-15)13-5-3-2-4-11(13)9-17/h2-5,8,12,19H,6-7,10H2,1H3,(H2,18,20,21).
What are the key properties of 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile?
2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 294.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 23069241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).