4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile

C15H16IN5 — CID 122500073

IUPAC4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile
SMILESCCCNc1nc(N(C)c2ccc(C#N)cc2)ncc1I
InChIInChI=1S/C15H16IN5/c1-3-8-18-14-13(16)10-19-15(20-14)21(2)12-6-4-11(9-17)5-7-12/h4-7,10H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyVCMBDHKPAVRGQS-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.54
Rot. Bonds5

About 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile

4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile (PubChem CID 122500073) has the molecular formula C15H16IN5 and a molecular weight of 393.23 g/mol. Its IUPAC name is 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile
PubChem CID122500073
Molecular FormulaC15H16IN5
Molecular Weight393.23 g/mol
Exact Mass393.05
IUPAC Name4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile
SMILESCCCNc1nc(N(C)c2ccc(C#N)cc2)ncc1I
InChIInChI=1S/C15H16IN5/c1-3-8-18-14-13(16)10-19-15(20-14)21(2)12-6-4-11(9-17)5-7-12/h4-7,10H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyVCMBDHKPAVRGQS-UHFFFAOYSA-N
XLogP3.54
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[6-(propylamino)-2-pyridinyl]amino]benzonitrile
CID 80823294
4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
CID 104606073
4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
CID 90052289
4-[methyl-[[6-(propylamino)-3-pyridinyl]methyl]amino]benzonitrile
CID 62981948
5-iodo-2-phenyl-N-propylpyrimidin-4-amine
CID 66303336
2-(4-chlorophenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66302314
2-(4-bromophenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66304355
4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80738325
2-(2,5-dimethylphenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66297059
2-cyclopentyl-5-iodo-N-propylpyrimidin-4-amine
CID 66303133
4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
CID 62981588
4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80823877

Frequently Asked Questions

What is the IUPAC name of 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile?
The IUPAC name of 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile (CID 122500073) is 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile is CCCNc1nc(N(C)c2ccc(C#N)cc2)ncc1I.
What is the InChIKey of 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile?
The InChIKey is VCMBDHKPAVRGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN5/c1-3-8-18-14-13(16)10-19-15(20-14)21(2)12-6-4-11(9-17)5-7-12/h4-7,10H,3,8H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile?
4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile has a molecular weight of 393.23 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile is sourced from PubChem (CID 122500073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).