4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

C29H22N4O2S — CID 155550302

IUPAC4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(NCc4ccccc4)c(C#N)c(-c4ccccc4)n3)c2c1
InChIInChI=1S/C29H22N4O2S/c1-19-12-13-25-23(14-19)22(15-26(34)35-25)18-36-29-32-27(21-10-6-3-7-11-21)24(16-30)28(33-29)31-17-20-8-4-2-5-9-20/h2-15H,17-18H2,1H3,(H,31,32,33)
InChIKeyUSLAXOHSOWXUCB-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.33
Rot. Bonds7

About 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (PubChem CID 155550302) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
PubChem CID155550302
Molecular FormulaC29H22N4O2S
Molecular Weight490.59 g/mol
Exact Mass490.15
IUPAC Name4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(NCc4ccccc4)c(C#N)c(-c4ccccc4)n3)c2c1
InChIInChI=1S/C29H22N4O2S/c1-19-12-13-25-23(14-19)22(15-26(34)35-25)18-36-29-32-27(21-10-6-3-7-11-21)24(16-30)28(33-29)31-17-20-8-4-2-5-9-20/h2-15H,17-18H2,1H3,(H,31,32,33)
InChIKeyUSLAXOHSOWXUCB-UHFFFAOYSA-N
XLogP6.33
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (CID 155550302) is 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is Cc1ccc2oc(=O)cc(CSc3nc(NCc4ccccc4)c(C#N)c(-c4ccccc4)n3)c2c1.
What is the InChIKey of 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is USLAXOHSOWXUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2S/c1-19-12-13-25-23(14-19)22(15-26(34)35-25)18-36-29-32-27(21-10-6-3-7-11-21)24(16-30)28(33-29)31-17-20-8-4-2-5-9-20/h2-15H,17-18H2,1H3,(H,31,32,33).
What are the key properties of 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 490.59 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155550302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).