3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide

C17H15N7O — CID 141018185

IUPAC3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide
SMILESN#Cc1ccc(-c2nc(NCCC(N)=O)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C17H15N7O/c18-9-11-1-3-12(4-2-11)15-13(16-20-7-8-21-16)10-23-17(24-15)22-6-5-14(19)25/h1-4,7-8,10H,5-6H2,(H2,19,25)(H,20,21)(H,22,23,24)
InChIKeyTXTKYUPXNUABAL-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.69
Rot. Bonds6

About 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide

3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide (PubChem CID 141018185) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide
PubChem CID141018185
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide
SMILESN#Cc1ccc(-c2nc(NCCC(N)=O)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C17H15N7O/c18-9-11-1-3-12(4-2-11)15-13(16-20-7-8-21-16)10-23-17(24-15)22-6-5-14(19)25/h1-4,7-8,10H,5-6H2,(H2,19,25)(H,20,21)(H,22,23,24)
InChIKeyTXTKYUPXNUABAL-UHFFFAOYSA-N
XLogP1.69
TPSA133.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide?
The IUPAC name of 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide (CID 141018185) is 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide?
The canonical SMILES for 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide is N#Cc1ccc(-c2nc(NCCC(N)=O)ncc2-c2ncc[nH]2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide?
The InChIKey is TXTKYUPXNUABAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c18-9-11-1-3-12(4-2-11)15-13(16-20-7-8-21-16)10-23-17(24-15)22-6-5-14(19)25/h1-4,7-8,10H,5-6H2,(H2,19,25)(H,20,21)(H,22,23,24).
What are the key properties of 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide?
3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide has a molecular weight of 333.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 141018185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).