4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile

C23H18N6OS — CID 167429505

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile
SMILESN#Cc1ccc(-c2ncc(CCN)cn2)c(S(=O)c2cnnc(-c3ccccc3)c2)c1
InChIInChI=1S/C23H18N6OS/c24-9-8-17-13-26-23(27-14-17)20-7-6-16(12-25)10-22(20)31(30)19-11-21(29-28-15-19)18-4-2-1-3-5-18/h1-7,10-11,13-15H,8-9,24H2
InChIKeyPNQFLEKVABUDDA-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.14
Rot. Bonds6

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile (PubChem CID 167429505) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile
PubChem CID167429505
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile
SMILESN#Cc1ccc(-c2ncc(CCN)cn2)c(S(=O)c2cnnc(-c3ccccc3)c2)c1
InChIInChI=1S/C23H18N6OS/c24-9-8-17-13-26-23(27-14-17)20-7-6-16(12-25)10-22(20)31(30)19-11-21(29-28-15-19)18-4-2-1-3-5-18/h1-7,10-11,13-15H,8-9,24H2
InChIKeyPNQFLEKVABUDDA-UHFFFAOYSA-N
XLogP3.14
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429340
5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
CID 167429979
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
CID 167429334
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429823
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile
CID 167429576
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
CID 167429738
tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate
CID 156891486
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 167429824
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-cyclobutyloxy-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 167428860

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile (CID 167429505) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile is N#Cc1ccc(-c2ncc(CCN)cn2)c(S(=O)c2cnnc(-c3ccccc3)c2)c1.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile?
The InChIKey is PNQFLEKVABUDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c24-9-8-17-13-26-23(27-14-17)20-7-6-16(12-25)10-22(20)31(30)19-11-21(29-28-15-19)18-4-2-1-3-5-18/h1-7,10-11,13-15H,8-9,24H2.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile has a molecular weight of 426.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-phenylpyridazin-4-yl)sulfinylbenzonitrile is sourced from PubChem (CID 167429505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).