3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile

C18H13N7 — CID 58513540

IUPAC3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)nc(N)c2C#Cc2ccc(N)nc2)c1
InChIInChI=1S/C18H13N7/c19-9-12-2-1-3-13(8-12)16-14(17(21)25-18(22)24-16)6-4-11-5-7-15(20)23-10-11/h1-3,5,7-8,10H,(H2,20,23)(H4,21,22,24,25)
InChIKeyFNTVFLAVQQQTRZ-UHFFFAOYSA-N
MW327.35 g/mol
LogP1.56
Rot. Bonds1

About 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile

3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile (PubChem CID 58513540) has the molecular formula C18H13N7 and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile
PubChem CID58513540
Molecular FormulaC18H13N7
Molecular Weight327.35 g/mol
Exact Mass327.12
IUPAC Name3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)nc(N)c2C#Cc2ccc(N)nc2)c1
InChIInChI=1S/C18H13N7/c19-9-12-2-1-3-13(8-12)16-14(17(21)25-18(22)24-16)6-4-11-5-7-15(20)23-10-11/h1-3,5,7-8,10H,(H2,20,23)(H4,21,22,24,25)
InChIKeyFNTVFLAVQQQTRZ-UHFFFAOYSA-N
XLogP1.56
TPSA140.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile (CID 58513540) is 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2nc(N)nc(N)c2C#Cc2ccc(N)nc2)c1.
What is the InChIKey of 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is FNTVFLAVQQQTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7/c19-9-12-2-1-3-13(8-12)16-14(17(21)25-18(22)24-16)6-4-11-5-7-15(20)23-10-11/h1-3,5,7-8,10H,(H2,20,23)(H4,21,22,24,25).
What are the key properties of 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile?
3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 327.35 g/mol, XLogP of 1.56, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 58513540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).