1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile

C22H19N5O — CID 122630782

IUPAC1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile
SMILESCOc1nc(-n2ccc3c(C#N)cccc32)nc(NCc2ccccc2)c1C
InChIInChI=1S/C22H19N5O/c1-15-20(24-14-16-7-4-3-5-8-16)25-22(26-21(15)28-2)27-12-11-18-17(13-23)9-6-10-19(18)27/h3-12H,14H2,1-2H3,(H,24,25,26)
InChIKeyMLZUXLJDXRBXQS-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.22
Rot. Bonds5

About 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile

1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile (PubChem CID 122630782) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile
PubChem CID122630782
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile
SMILESCOc1nc(-n2ccc3c(C#N)cccc32)nc(NCc2ccccc2)c1C
InChIInChI=1S/C22H19N5O/c1-15-20(24-14-16-7-4-3-5-8-16)25-22(26-21(15)28-2)27-12-11-18-17(13-23)9-6-10-19(18)27/h3-12H,14H2,1-2H3,(H,24,25,26)
InChIKeyMLZUXLJDXRBXQS-UHFFFAOYSA-N
XLogP4.22
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile;1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carboxamide;N-benzyl-2-chloro-6-methoxy-5-methylpyrimidin-4-amine;2,4-dichloro-6-methoxy-5-methylpyrimidine;2-methyl-1H-indole-4-carbonitrile;2,4,6-trichloro-5-methylpyrimidine;yttrium
CID 157412635
1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 118141313
1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 118141402
tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
CID 118152039
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
N-benzyl-2-(2-ethylindol-1-yl)-8-methoxyquinazolin-4-amine
CID 73053321
(4-cyanoindol-1-yl) butanoate
CID 142782018
1-but-2-ynylindole-4-carbonitrile
CID 107919088
1-(3-phenylpropyl)indole-4-carbonitrile
CID 107918950
(4-cyanoindol-1-yl) propanoate
CID 142782019
1-(4-phenylbutyl)indole-4-carbonitrile
CID 107919078
6-(benzylamino)pyrazine-2,3,5-tricarbonitrile
CID 154109669

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile?
The IUPAC name of 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile (CID 122630782) is 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile.
What is the SMILES notation for 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile?
The canonical SMILES for 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile is COc1nc(-n2ccc3c(C#N)cccc32)nc(NCc2ccccc2)c1C.
What is the InChIKey of 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile?
The InChIKey is MLZUXLJDXRBXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-15-20(24-14-16-7-4-3-5-8-16)25-22(26-21(15)28-2)27-12-11-18-17(13-23)9-6-10-19(18)27/h3-12H,14H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile?
1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile has a molecular weight of 369.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl]indole-4-carbonitrile is sourced from PubChem (CID 122630782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).