2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile

C23H23N5O — CID 123991959

IUPAC2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile
SMILESCc1nc(NC2CCOc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1
InChIInChI=1S/C23H23N5O/c1-15-7-8-17(13-20(15)25-11-10-24)21-14-23(27-16(2)26-21)28-19-9-12-29-22-6-4-3-5-18(19)22/h3-8,13-14,19,25H,9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyXYBRQTXFEMRMPS-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.63
Rot. Bonds5

About 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile

2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile (PubChem CID 123991959) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile.

Molecular Properties

Compound Name2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile
PubChem CID123991959
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile
SMILESCc1nc(NC2CCOc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1
InChIInChI=1S/C23H23N5O/c1-15-7-8-17(13-20(15)25-11-10-24)21-14-23(27-16(2)26-21)28-19-9-12-29-22-6-4-3-5-18(19)22/h3-8,13-14,19,25H,9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyXYBRQTXFEMRMPS-UHFFFAOYSA-N
XLogP4.63
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile?
The IUPAC name of 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile (CID 123991959) is 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile.
What is the SMILES notation for 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile?
The canonical SMILES for 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile is Cc1nc(NC2CCOc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1.
What is the InChIKey of 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile?
The InChIKey is XYBRQTXFEMRMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-15-7-8-17(13-20(15)25-11-10-24)21-14-23(27-16(2)26-21)28-19-9-12-29-22-6-4-3-5-18(19)22/h3-8,13-14,19,25H,9,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile?
2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile has a molecular weight of 385.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpyrimidin-4-yl]-2-methylanilino]acetonitrile is sourced from PubChem (CID 123991959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).