2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile

C17H11N7 — CID 169397299

IUPAC2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1ncccc1-c1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C17H11N7/c18-8-13-15(23-17(21)24-16(13)20)11-5-3-10(4-6-11)12-2-1-7-22-14(12)9-19/h1-7H,(H4,20,21,23,24)
InChIKeyWPGYHWRRVMMZOF-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.11
Rot. Bonds2

About 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397299) has the molecular formula C17H11N7 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169397299
Molecular FormulaC17H11N7
Molecular Weight313.32 g/mol
Exact Mass313.11
IUPAC Name2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1ncccc1-c1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C17H11N7/c18-8-13-15(23-17(21)24-16(13)20)11-5-3-10(4-6-11)12-2-1-7-22-14(12)9-19/h1-7H,(H4,20,21,23,24)
InChIKeyWPGYHWRRVMMZOF-UHFFFAOYSA-N
XLogP2.11
TPSA138.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile (CID 169397299) is 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile is N#Cc1ncccc1-c1ccc(-c2nc(N)nc(N)c2C#N)cc1.
What is the InChIKey of 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WPGYHWRRVMMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7/c18-8-13-15(23-17(21)24-16(13)20)11-5-3-10(4-6-11)12-2-1-7-22-14(12)9-19/h1-7H,(H4,20,21,23,24).
What are the key properties of 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 313.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).