2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane

C28H31N7O — CID 145213897

IUPAC2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane
SMILESCC1=C(/C(=N/C(C)C)c2cncnc2)C(c2ccc(-n3ccnc3)cc2)C(C#N)=C(N)O1.CC1CC1
InChIInChI=1S/C24H23N7O.C4H8/c1-15(2)30-23(18-11-28-13-29-12-18)21-16(3)32-24(26)20(10-25)22(21)17-4-6-19(7-5-17)31-9-8-27-14-31;1-4-2-3-4/h4-9,11-15,22H,26H2,1-3H3;4H,2-3H2,1H3/b30-23+;
InChIKeyOMJMCYKDKMKHGJ-LMRTZVMQSA-N
MW481.60 g/mol
LogP5.06
Rot. Bonds5

About 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane

2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane (PubChem CID 145213897) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane.

Molecular Properties

Compound Name2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane
PubChem CID145213897
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane
SMILESCC1=C(/C(=N/C(C)C)c2cncnc2)C(c2ccc(-n3ccnc3)cc2)C(C#N)=C(N)O1.CC1CC1
InChIInChI=1S/C24H23N7O.C4H8/c1-15(2)30-23(18-11-28-13-29-12-18)21-16(3)32-24(26)20(10-25)22(21)17-4-6-19(7-5-17)31-9-8-27-14-31;1-4-2-3-4/h4-9,11-15,22H,26H2,1-3H3;4H,2-3H2,1H3/b30-23+;
InChIKeyOMJMCYKDKMKHGJ-LMRTZVMQSA-N
XLogP5.06
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane?
The IUPAC name of 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane (CID 145213897) is 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane.
What is the SMILES notation for 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane?
The canonical SMILES for 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane is CC1=C(/C(=N/C(C)C)c2cncnc2)C(c2ccc(-n3ccnc3)cc2)C(C#N)=C(N)O1.CC1CC1.
What is the InChIKey of 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane?
The InChIKey is OMJMCYKDKMKHGJ-LMRTZVMQSA-N. The full InChI is InChI=1S/C24H23N7O.C4H8/c1-15(2)30-23(18-11-28-13-29-12-18)21-16(3)32-24(26)20(10-25)22(21)17-4-6-19(7-5-17)31-9-8-27-14-31;1-4-2-3-4/h4-9,11-15,22H,26H2,1-3H3;4H,2-3H2,1H3/b30-23+;.
What are the key properties of 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane?
2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane has a molecular weight of 481.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane is sourced from PubChem (CID 145213897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).