4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile

C18H17N7O — CID 174450012

IUPAC4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile
SMILESN#CCNc1ccccn1.NC(=O)c1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C11H10N4O.C7H7N3/c12-10(16)8-3-1-7(2-4-8)9-5-6-14-11(13)15-9;8-4-6-10-7-3-1-2-5-9-7/h1-6H,(H2,12,16)(H2,13,14,15);1-3,5H,6H2,(H,9,10)
InChIKeyDHALIWJSBMEWNK-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.84
Rot. Bonds4

About 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile

4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile (PubChem CID 174450012) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile.

Molecular Properties

Compound Name4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile
PubChem CID174450012
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile
SMILESN#CCNc1ccccn1.NC(=O)c1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C11H10N4O.C7H7N3/c12-10(16)8-3-1-7(2-4-8)9-5-6-14-11(13)15-9;8-4-6-10-7-3-1-2-5-9-7/h1-6H,(H2,12,16)(H2,13,14,15);1-3,5H,6H2,(H,9,10)
InChIKeyDHALIWJSBMEWNK-UHFFFAOYSA-N
XLogP1.84
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile?
The IUPAC name of 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile (CID 174450012) is 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile.
What is the SMILES notation for 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile?
The canonical SMILES for 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile is N#CCNc1ccccn1.NC(=O)c1ccc(-c2ccnc(N)n2)cc1.
What is the InChIKey of 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile?
The InChIKey is DHALIWJSBMEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O.C7H7N3/c12-10(16)8-3-1-7(2-4-8)9-5-6-14-11(13)15-9;8-4-6-10-7-3-1-2-5-9-7/h1-6H,(H2,12,16)(H2,13,14,15);1-3,5H,6H2,(H,9,10).
What are the key properties of 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile?
4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile has a molecular weight of 347.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile is sourced from PubChem (CID 174450012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).